4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol

C81H111ClN26O10 — CID 161214270

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
SMILESCN(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N4CC(O)C4)CC3)n2)c1Cl.CNc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.Cc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccc4c(c3)CCO4)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32ClN7O3.C20H26N6O3.C19H27N7O2.C19H26N6O2/c1-29(2)19-5-3-4-16(21(19)24)11-26-23-27-12-20(31(33)34)22(28-23)25-10-15-6-8-17(9-7-15)30-13-18(32)14-30;21-16-4-1-13(2-5-16)10-22-19-17(26(27)28)12-24-20(25-19)23-11-14-3-6-18-15(9-14)7-8-29-18;1-21-16-4-2-3-14(9-16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-13-5-7-15(20)8-6-13;1-13-4-2-3-5-15(13)11-22-19-23-12-17(25(26)27)18(24-19)21-10-14-6-8-16(20)9-7-14/h3-5,12,15,17-18,32H,6-11,13-14H2,1-2H3,(H2,25,26,27,28);3,6,9,12-13,16H,1-2,4-5,7-8,10-11,21H2,(H2,22,23,24,25);2-4,9,12-13,15,21H,5-8,10-11,20H2,1H3,(H2,22,23,24,25);2-5,12,14,16H,6-11,20H2,1H3,(H2,21,22,23,24)
InChIKeyUWQMVIOPWNNYKC-UHFFFAOYSA-N
MW1644.40 g/mol
LogP12.43
Rot. Bonds31

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol

4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol (PubChem CID 161214270) has the molecular formula C81H111ClN26O10 and a molecular weight of 1644.40 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol.

Molecular Properties

Compound Name4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
PubChem CID161214270
Molecular FormulaC81H111ClN26O10
Molecular Weight1644.40 g/mol
Exact Mass1642.87
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
SMILESCN(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N4CC(O)C4)CC3)n2)c1Cl.CNc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.Cc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccc4c(c3)CCO4)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32ClN7O3.C20H26N6O3.C19H27N7O2.C19H26N6O2/c1-29(2)19-5-3-4-16(21(19)24)11-26-23-27-12-20(31(33)34)22(28-23)25-10-15-6-8-17(9-7-15)30-13-18(32)14-30;21-16-4-1-13(2-5-16)10-22-19-17(26(27)28)12-24-20(25-19)23-11-14-3-6-18-15(9-14)7-8-29-18;1-21-16-4-2-3-14(9-16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-13-5-7-15(20)8-6-13;1-13-4-2-3-5-15(13)11-22-19-23-12-17(25(26)27)18(24-19)21-10-14-6-8-16(20)9-7-14/h3-5,12,15,17-18,32H,6-11,13-14H2,1-2H3,(H2,25,26,27,28);3,6,9,12-13,16H,1-2,4-5,7-8,10-11,21H2,(H2,22,23,24,25);2-4,9,12-13,15,21H,5-8,10-11,20H2,1H3,(H2,22,23,24,25);2-5,12,14,16H,6-11,20H2,1H3,(H2,21,22,23,24)
InChIKeyUWQMVIOPWNNYKC-UHFFFAOYSA-N
XLogP12.43
TPSA497.95 Ų
H-Bond Donors13
H-Bond Acceptors32
Rotatable Bonds31
Heavy Atoms118
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001644.40
LogP ≤ 512.43
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol with MolForge

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Related Compounds

2-N-[(5-amino-2-chlorophenyl)methyl]-4-N-[(4-aminocyclohexyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-amino-4-methylcyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;2-N-[[3-(aminomethyl)phenyl]methyl]-5-nitro-4-N-[(4-pyrrolidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 158870621
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 159735995
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[[4-(azetidin-1-yl)cyclohexyl]methyl]-5-nitro-2-N-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]pyrimidine-2,4-diamine;5-nitro-4-N-[[4-(2-pyridin-3-ylethylamino)cyclohexyl]methyl]-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine
CID 160791888
N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-5-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine
CID 161069203
4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-chloropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 162017580

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
The IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol (CID 161214270) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol.
What is the SMILES notation for 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
The canonical SMILES for 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol is CN(C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N4CC(O)C4)CC3)n2)c1Cl.CNc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(N)CC3)n2)c1.Cc1ccccc1CNc1ncc([N+](=O)[O-])c(NCC2CCC(N)CC2)n1.NC1CCC(CNc2nc(NCc3ccc4c(c3)CCO4)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
The InChIKey is UWQMVIOPWNNYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O3.C20H26N6O3.C19H27N7O2.C19H26N6O2/c1-29(2)19-5-3-4-16(21(19)24)11-26-23-27-12-20(31(33)34)22(28-23)25-10-15-6-8-17(9-7-15)30-13-18(32)14-30;21-16-4-1-13(2-5-16)10-22-19-17(26(27)28)12-24-20(25-19)23-11-14-3-6-18-15(9-14)7-8-29-18;1-21-16-4-2-3-14(9-16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-13-5-7-15(20)8-6-13;1-13-4-2-3-5-15(13)11-22-19-23-12-17(25(26)27)18(24-19)21-10-14-6-8-16(20)9-7-14/h3-5,12,15,17-18,32H,6-11,13-14H2,1-2H3,(H2,25,26,27,28);3,6,9,12-13,16H,1-2,4-5,7-8,10-11,21H2,(H2,22,23,24,25);2-4,9,12-13,15,21H,5-8,10-11,20H2,1H3,(H2,22,23,24,25);2-5,12,14,16H,6-11,20H2,1H3,(H2,21,22,23,24).
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol?
4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol has a molecular weight of 1644.40 g/mol, XLogP of 12.43, 31 rotatable bonds, 13 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[[3-(methylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;1-[4-[[[2-[[2-chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol is sourced from PubChem (CID 161214270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).