2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane

C63H87Cl3N20O12 — CID 158970840

IUPAC2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane
SMILESC.C.C.C.C1CCOC1.CC1COCCC1N.CC1COCCC1Nc1nc(-n2cnc3ccccc32)ncc1[N+](=O)[O-].CC1COCCC1Nc1nc(Cl)ncc1[N+](=O)[O-].CC1COCCC1n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C18H18N6O2.C17H18N6O3.C10H13ClN4O3.C6H13NO.C4HCl2N3O2.C4H8O.4CH4/c1-11-9-26-7-6-14(11)24-16-13(21-18(24)25)8-19-17(22-16)23-10-20-12-4-2-3-5-15(12)23;1-11-9-26-7-6-12(11)20-16-15(23(24)25)8-18-17(21-16)22-10-19-13-4-2-3-5-14(13)22;1-6-5-18-3-2-7(6)13-9-8(15(16)17)4-12-10(11)14-9;1-5-4-8-3-2-6(5)7;5-3-2(9(10)11)1-7-4(6)8-3;1-2-4-5-3-1;;;;/h2-5,8,10-11,14H,6-7,9H2,1H3,(H,21,25);2-5,8,10-12H,6-7,9H2,1H3,(H,18,20,21);4,6-7H,2-3,5H2,1H3,(H,12,13,14);5-6H,2-4,7H2,1H3;1H;1-4H2;4*1H4
InChIKeyJNUIVXUPQRBWIL-UHFFFAOYSA-N
MW1422.88 g/mol
LogP11.89
Rot. Bonds10

About 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane

2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane (PubChem CID 158970840) has the molecular formula C63H87Cl3N20O12 and a molecular weight of 1422.88 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane.

Molecular Properties

Compound Name2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane
PubChem CID158970840
Molecular FormulaC63H87Cl3N20O12
Molecular Weight1422.88 g/mol
Exact Mass1420.59
IUPAC Name2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane
SMILESC.C.C.C.C1CCOC1.CC1COCCC1N.CC1COCCC1Nc1nc(-n2cnc3ccccc32)ncc1[N+](=O)[O-].CC1COCCC1Nc1nc(Cl)ncc1[N+](=O)[O-].CC1COCCC1n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C18H18N6O2.C17H18N6O3.C10H13ClN4O3.C6H13NO.C4HCl2N3O2.C4H8O.4CH4/c1-11-9-26-7-6-14(11)24-16-13(21-18(24)25)8-19-17(22-16)23-10-20-12-4-2-3-5-15(12)23;1-11-9-26-7-6-12(11)20-16-15(23(24)25)8-18-17(21-16)22-10-19-13-4-2-3-5-14(13)22;1-6-5-18-3-2-7(6)13-9-8(15(16)17)4-12-10(11)14-9;1-5-4-8-3-2-6(5)7;5-3-2(9(10)11)1-7-4(6)8-3;1-2-4-5-3-1;;;;/h2-5,8,10-11,14H,6-7,9H2,1H3,(H,21,25);2-5,8,10-12H,6-7,9H2,1H3,(H,18,20,21);4,6-7H,2-3,5H2,1H3,(H,12,13,14);5-6H,2-4,7H2,1H3;1H;1-4H2;4*1H4
InChIKeyJNUIVXUPQRBWIL-UHFFFAOYSA-N
XLogP11.89
TPSA402.20 Ų
H-Bond Donors4
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001422.88
LogP ≤ 511.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane with MolForge

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Launch Full Analysis

Related Compounds

9-[2-[5-(benzimidazol-1-yl)-3-(oxan-4-yl)-2-oxoimidazo[4,5-b]pyridin-1-yl]oxan-4-yl]-2-(6-chlorobenzimidazol-1-yl)-7H-purin-8-one
CID 143306787
3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine;2,2-dimethyloxan-4-amine;N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-amine;4-N-(2,2-dimethyloxan-4-yl)-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidine-4,5-diamine
CID 157281910
1-benzyl-2-butyl-5-hydroxyimidazo[4,5-c]pyridin-5-ium;1-benzyl-2-butylimidazo[4,5-c]pyridin-4-amine;1-benzyl-2-butylimidazo[4,5-c]pyridine;N-benzyl-3-nitropyridin-4-amine;4-N-benzylpyridine-3,4-diamine;4-chloro-3-nitropyridine
CID 157383557
Tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]pyrrolidine-1-carboxylate;2,4-dichloro-5-nitropyrimidine;1-[3-[2-[2-fluoro-4-[4-(2-hydroxyethyl)piperazin-1-yl]anilino]purin-9-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 157496884
1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
CID 158319516
2-(5-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one;2-(6-nitrobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 158978642
1H-benzimidazole;2-(benzimidazol-1-yl)-5-nitro-N-(oxan-4-yl)-6-phenylpyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(oxan-4-yl)-6-phenyl-7H-purin-8-one;2-chloro-6-cyclohexa-2,4-dien-1-yl-5-nitro-N-(oxan-4-yl)pyrimidin-4-amine;2,4-dichloro-5-nitro-6-phenylpyrimidine;oxan-4-amine
CID 159560311
2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;3-methyloxan-4-amine;oxolane
CID 160041889
3-[1-[5-amino-6-(methylamino)pyrimidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one;6-chloro-N-methyl-5-nitropyrimidin-4-amine;3-[1-(8,9-dimethylpurin-6-yl)piperidin-4-yl]-1H-benzimidazol-2-one;methane;3-[1-[6-(methylamino)-5-nitropyrimidin-4-yl]piperidin-4-yl]-1H-benzimidazol-2-one;3-piperidin-4-yl-1H-benzimidazol-2-one;1,1,1-trimethoxyethane
CID 160279937
tert-butyl N-(4-aminocyclohexyl)carbamate;tert-butyl N-[4-[[5-amino-2-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexyl]carbamate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine
CID 161187443
4-Chloro-3-nitropyridine;methyl 4-aminopiperidine-1-carboxylate;methyl 4-[(3-amino-4-pyridinyl)amino]piperidine-1-carboxylate;methyl 4-imidazo[4,5-c]pyridin-1-ylpiperidine-1-carboxylate;methyl 4-[(3-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 161569185
tert-butyl N-[(4-aminocyclohexyl)methyl]carbamate;tert-butyl N-[[4-[[5-amino-2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[4-[[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-5-nitropyrimidin-4-yl]amino]cyclohexyl]methyl]carbamate;tert-butyl N-[[4-[2-(6-fluoroimidazo[1,2-a]pyridin-3-yl)-8-oxo-7H-purin-9-yl]cyclohexyl]methyl]carbamate;3-(4-chloro-5-nitropyrimidin-2-yl)-6-fluoroimidazo[1,2-a]pyridine
CID 161811325

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane?
The IUPAC name of 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane (CID 158970840) is 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane.
What is the SMILES notation for 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane?
The canonical SMILES for 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane is C.C.C.C.C1CCOC1.CC1COCCC1N.CC1COCCC1Nc1nc(-n2cnc3ccccc32)ncc1[N+](=O)[O-].CC1COCCC1Nc1nc(Cl)ncc1[N+](=O)[O-].CC1COCCC1n1c(=O)[nH]c2cnc(-n3cnc4ccccc43)nc21.O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane?
The InChIKey is JNUIVXUPQRBWIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2.C17H18N6O3.C10H13ClN4O3.C6H13NO.C4HCl2N3O2.C4H8O.4CH4/c1-11-9-26-7-6-14(11)24-16-13(21-18(24)25)8-19-17(22-16)23-10-20-12-4-2-3-5-15(12)23;1-11-9-26-7-6-12(11)20-16-15(23(24)25)8-18-17(21-16)22-10-19-13-4-2-3-5-14(13)22;1-6-5-18-3-2-7(6)13-9-8(15(16)17)4-12-10(11)14-9;1-5-4-8-3-2-6(5)7;5-3-2(9(10)11)1-7-4(6)8-3;1-2-4-5-3-1;;;;/h2-5,8,10-11,14H,6-7,9H2,1H3,(H,21,25);2-5,8,10-12H,6-7,9H2,1H3,(H,18,20,21);4,6-7H,2-3,5H2,1H3,(H,12,13,14);5-6H,2-4,7H2,1H3;1H;1-4H2;4*1H4.
What are the key properties of 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane?
2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane has a molecular weight of 1422.88 g/mol, XLogP of 11.89, 10 rotatable bonds, 4 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzimidazol-1-yl)-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2-(benzimidazol-1-yl)-9-(3-methyloxan-4-yl)-7H-purin-8-one;2-chloro-N-(3-methyloxan-4-yl)-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;methane;3-methyloxan-4-amine;oxolane is sourced from PubChem (CID 158970840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).