2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate

C94H110Cl9N18O18+ — CID 159363221

IUPAC2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate
SMILESCNc1nc(Cl)ncc1CNc1cc(C(=O)OC(C)(C)C)ccc1C.Cc1ccc(C(=O)O)cc1[N+](=O)[O-].Cc1ccc(C(=O)OC(C)(C)C)cc1N.Cc1ccc(C(=O)OC(C)(C)C)cc1NCc1cnc(Cl)nc1Cl.Cc1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].ClCc1cnc(Cl)nc1Cl.ClCc1cnc(Cl)nc1Cl.Nc1ncc(CO)c(=O)[nH]1.[CH2+]C(C)(C)OC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C18H23ClN4O2.C17H19Cl2N3O2.C12H15NO4.C12H17NO2.C12H16NO2.C8H7NO4.2C5H3Cl3N2.C5H7N3O2/c1-11-6-7-12(16(24)25-18(2,3)4)8-14(11)21-9-13-10-22-17(19)23-15(13)20-5;1-10-5-6-11(15(23)24-17(2,3)4)7-13(10)20-8-12-9-21-16(19)22-14(12)18;1-8-5-6-9(7-10(8)13(15)16)11(14)17-12(2,3)4;2*1-8-5-6-9(7-10(8)13)11(14)15-12(2,3)4;1-5-2-3-6(8(10)11)4-7(5)9(12)13;2*6-1-3-2-9-5(8)10-4(3)7;6-5-7-1-3(2-9)4(10)8-5/h6-8,10,21H,9H2,1-5H3,(H,20,22,23);5-7,9,20H,8H2,1-4H3;5-7H,1-4H3;5-7H,13H2,1-4H3;5-7H,2,13H2,1,3-4H3;2-4H,1H3,(H,10,11);2*2H,1H2;1,9H,2H2,(H3,6,7,8,10)/q;;;;+1;;;;
InChIKeyLIUJQTJWNBRVEQ-UHFFFAOYSA-N
MW2099.10 g/mol
LogP21.93
Rot. Bonds19

About 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate

2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate (PubChem CID 159363221) has the molecular formula C94H110Cl9N18O18+ and a molecular weight of 2099.10 g/mol. Its IUPAC name is 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate
PubChem CID159363221
Molecular FormulaC94H110Cl9N18O18+
Molecular Weight2099.10 g/mol
Exact Mass2093.54
IUPAC Name2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate
SMILESCNc1nc(Cl)ncc1CNc1cc(C(=O)OC(C)(C)C)ccc1C.Cc1ccc(C(=O)O)cc1[N+](=O)[O-].Cc1ccc(C(=O)OC(C)(C)C)cc1N.Cc1ccc(C(=O)OC(C)(C)C)cc1NCc1cnc(Cl)nc1Cl.Cc1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].ClCc1cnc(Cl)nc1Cl.ClCc1cnc(Cl)nc1Cl.Nc1ncc(CO)c(=O)[nH]1.[CH2+]C(C)(C)OC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C18H23ClN4O2.C17H19Cl2N3O2.C12H15NO4.C12H17NO2.C12H16NO2.C8H7NO4.2C5H3Cl3N2.C5H7N3O2/c1-11-6-7-12(16(24)25-18(2,3)4)8-14(11)21-9-13-10-22-17(19)23-15(13)20-5;1-10-5-6-11(15(23)24-17(2,3)4)7-13(10)20-8-12-9-21-16(19)22-14(12)18;1-8-5-6-9(7-10(8)13(15)16)11(14)17-12(2,3)4;2*1-8-5-6-9(7-10(8)13)11(14)15-12(2,3)4;1-5-2-3-6(8(10)11)4-7(5)9(12)13;2*6-1-3-2-9-5(8)10-4(3)7;6-5-7-1-3(2-9)4(10)8-5/h6-8,10,21H,9H2,1-5H3,(H,20,22,23);5-7,9,20H,8H2,1-4H3;5-7H,1-4H3;5-7H,13H2,1-4H3;5-7H,2,13H2,1,3-4H3;2-4H,1H3,(H,10,11);2*2H,1H2;1,9H,2H2,(H3,6,7,8,10)/q;;;;+1;;;;
InChIKeyLIUJQTJWNBRVEQ-UHFFFAOYSA-N
XLogP21.93
TPSA538.33 Ų
H-Bond Donors9
H-Bond Acceptors32
Rotatable Bonds19
Heavy Atoms139
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002099.10
LogP ≤ 521.93
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate with MolForge

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Related Compounds

magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;methane;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 157290126
3-amino-N-ethoxy-5-methoxybenzamide;2,4-dichloro-5-(chloromethyl)pyrimidine;bis(2,4-dichloro-5-(iodomethyl)pyrimidine);3-[(2,4-dichloropyrimidin-5-yl)methylamino]-N-ethoxy-5-methoxybenzamide;N-ethoxy-3-methoxy-5-nitrobenzamide;5-(hydroxymethyl)-1H-pyrimidine-2,4-dione;3-methoxy-5-nitrobenzoic acid
CID 160294126
potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;hydroxide
CID 160310873
magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;methane;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 160976538
magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 161249220
3-[[2-(3-Aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoic acid;benzene-1,3-diamine;6-chloro-2,4,8,15,22-pentazatetracyclo[14.3.1.13,7.19,13]docosa-1(19),2,5,7,9,11,13(21),16(20),17-nonaen-14-one;methyl 3-[[2-(3-aminoanilino)-5-chloropyrimidin-4-yl]amino]benzoate;methyl 3-aminobenzoate;methyl 3-[(2,5-dichloropyrimidin-4-yl)amino]benzoate;2,4,5-trichloropyrimidine
CID 161387356
3-amino-4-methylbenzoic acid;benzyl 3-[[(6-chloropyrimidin-4-yl)-methylcarbamoyl]amino]-4-methylbenzoate;benzyl 4-methyl-3-nitrosobenzoate;6-chloro-N-methylpyrimidin-4-amine;dichloromethane;4-methyl-3-[[methyl-[6-(methylamino)pyrimidin-4-yl]carbamoyl]amino]benzoic acid
CID 161679348
2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;propan-2-yl 3-amino-4-methylbenzoate;propan-2-yl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;propan-2-yl 4-methyl-3-nitrobenzoate
CID 167709144

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate?
The IUPAC name of 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate (CID 159363221) is 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate.
What is the SMILES notation for 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate?
The canonical SMILES for 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate is CNc1nc(Cl)ncc1CNc1cc(C(=O)OC(C)(C)C)ccc1C.Cc1ccc(C(=O)O)cc1[N+](=O)[O-].Cc1ccc(C(=O)OC(C)(C)C)cc1N.Cc1ccc(C(=O)OC(C)(C)C)cc1NCc1cnc(Cl)nc1Cl.Cc1ccc(C(=O)OC(C)(C)C)cc1[N+](=O)[O-].ClCc1cnc(Cl)nc1Cl.ClCc1cnc(Cl)nc1Cl.Nc1ncc(CO)c(=O)[nH]1.[CH2+]C(C)(C)OC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate?
The InChIKey is LIUJQTJWNBRVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4O2.C17H19Cl2N3O2.C12H15NO4.C12H17NO2.C12H16NO2.C8H7NO4.2C5H3Cl3N2.C5H7N3O2/c1-11-6-7-12(16(24)25-18(2,3)4)8-14(11)21-9-13-10-22-17(19)23-15(13)20-5;1-10-5-6-11(15(23)24-17(2,3)4)7-13(10)20-8-12-9-21-16(19)22-14(12)18;1-8-5-6-9(7-10(8)13(15)16)11(14)17-12(2,3)4;2*1-8-5-6-9(7-10(8)13)11(14)15-12(2,3)4;1-5-2-3-6(8(10)11)4-7(5)9(12)13;2*6-1-3-2-9-5(8)10-4(3)7;6-5-7-1-3(2-9)4(10)8-5/h6-8,10,21H,9H2,1-5H3,(H,20,22,23);5-7,9,20H,8H2,1-4H3;5-7H,1-4H3;5-7H,13H2,1-4H3;5-7H,2,13H2,1,3-4H3;2-4H,1H3,(H,10,11);2*2H,1H2;1,9H,2H2,(H3,6,7,8,10)/q;;;;+1;;;;.
What are the key properties of 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate?
2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate has a molecular weight of 2099.10 g/mol, XLogP of 21.93, 19 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate is sourced from PubChem (CID 159363221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).