4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine

C64H92Cl2N18O11 — CID 159690034

IUPAC4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)O.CC(C)Oc1ncccc1C#N.CC(C)Oc1ncccc1CN.CC(C)Oc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.CO.N#Cc1cccnc1Cl
InChIInChI=1S/C20H29N7O3.C16H24ClN5O4.C9H14N2O.C9H10N2O.C6H3ClN2.C3H8O.CH4O/c1-13(2)30-19-15(4-3-9-22-19)11-24-20-25-12-17(27(28)29)18(26-20)23-10-14-5-7-16(21)8-6-14;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;2*1-7(2)12-9-8(6-10)4-3-5-11-9;7-6-5(4-8)2-1-3-9-6;1-3(2)4;1-2/h3-4,9,12-14,16H,5-8,10-11,21H2,1-2H3,(H2,23,24,25,26);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);3-5,7H,6,10H2,1-2H3;3-5,7H,1-2H3;1-3H;3-4H,1-2H3;2H,1H3
InChIKeyMWHGQAHYHKSVKN-UHFFFAOYSA-N
MW1360.46 g/mol
LogP11.31
Rot. Bonds19

About 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine

4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine (PubChem CID 159690034) has the molecular formula C64H92Cl2N18O11 and a molecular weight of 1360.46 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine
PubChem CID159690034
Molecular FormulaC64H92Cl2N18O11
Molecular Weight1360.46 g/mol
Exact Mass1358.66
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine
SMILESCC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)O.CC(C)Oc1ncccc1C#N.CC(C)Oc1ncccc1CN.CC(C)Oc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.CO.N#Cc1cccnc1Cl
InChIInChI=1S/C20H29N7O3.C16H24ClN5O4.C9H14N2O.C9H10N2O.C6H3ClN2.C3H8O.CH4O/c1-13(2)30-19-15(4-3-9-22-19)11-24-20-25-12-17(27(28)29)18(26-20)23-10-14-5-7-16(21)8-6-14;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;2*1-7(2)12-9-8(6-10)4-3-5-11-9;7-6-5(4-8)2-1-3-9-6;1-3(2)4;1-2/h3-4,9,12-14,16H,5-8,10-11,21H2,1-2H3,(H2,23,24,25,26);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);3-5,7H,6,10H2,1-2H3;3-5,7H,1-2H3;1-3H;3-4H,1-2H3;2H,1H3
InChIKeyMWHGQAHYHKSVKN-UHFFFAOYSA-N
XLogP11.31
TPSA431.59 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001360.46
LogP ≤ 511.31
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine with MolForge

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Related Compounds

tert-butyl N-[4-[[[5-nitro-2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69063737
ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate
CID 71043097
2-[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]-N-methylacetamide;N-[4-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]acetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-ethoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine
CID 161415812
2-chloro-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidin-4-amine;(2,5-dichlorophenyl)methanamine;2-N-[(2,5-dichlorophenyl)methyl]-4-N-[(4-ethylcyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 90964564
tert-butyl N-[3-[[[5-cyano-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclobutyl]carbamate
CID 58324752
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
tert-butyl N-[(1S,3R)-5-[[[2-[(2-chloro-3-pyridinyl)methylamino]-5-cyanopyrimidin-4-yl]amino]methyl]-2-adamantyl]carbamate
CID 58324881
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
tert-butyl N-[4-[[[5-(2-phenylethynyl)-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]carbamate
CID 69058155
4-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]cyclohexane-1,4-diamine
CID 79741488
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 160837774
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 87762649

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine (CID 159690034) is 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine is CC(C)(C)OC(=O)NC1CCC(CNc2nc(Cl)ncc2[N+](=O)[O-])CC1.CC(C)O.CC(C)Oc1ncccc1C#N.CC(C)Oc1ncccc1CN.CC(C)Oc1ncccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.CO.N#Cc1cccnc1Cl.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine?
The InChIKey is MWHGQAHYHKSVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O3.C16H24ClN5O4.C9H14N2O.C9H10N2O.C6H3ClN2.C3H8O.CH4O/c1-13(2)30-19-15(4-3-9-22-19)11-24-20-25-12-17(27(28)29)18(26-20)23-10-14-5-7-16(21)8-6-14;1-16(2,3)26-15(23)20-11-6-4-10(5-7-11)8-18-13-12(22(24)25)9-19-14(17)21-13;2*1-7(2)12-9-8(6-10)4-3-5-11-9;7-6-5(4-8)2-1-3-9-6;1-3(2)4;1-2/h3-4,9,12-14,16H,5-8,10-11,21H2,1-2H3,(H2,23,24,25,26);9-11H,4-8H2,1-3H3,(H,20,23)(H,18,19,21);3-5,7H,6,10H2,1-2H3;3-5,7H,1-2H3;1-3H;3-4H,1-2H3;2H,1H3.
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine?
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine has a molecular weight of 1360.46 g/mol, XLogP of 11.31, 19 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]pyrimidine-2,4-diamine;tert-butyl N-[4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]cyclohexyl]carbamate;2-chloropyridine-3-carbonitrile;methanol;propan-2-ol;2-propan-2-yloxypyridine-3-carbonitrile;(2-propan-2-yloxy-3-pyridinyl)methanamine is sourced from PubChem (CID 159690034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).