4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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

C79H108ClFN26O9 — CID 158782853

IUPAC4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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(NCc3ccccc3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32ClN7O3.C19H27N7O2.C19H26N6O2.C18H23FN6O2/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;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;19-15-4-2-1-3-13(15)10-22-18-23-11-16(25(26)27)17(24-18)21-9-12-5-7-14(20)8-6-12/h3-5,12,15,17-18,32H,6-11,13-14H2,1-2H3,(H2,25,26,27,28);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);1-4,11-12,14H,5-10,20H2,(H2,21,22,23,24)
InChIKeyIRHNIWZDYAUJSE-UHFFFAOYSA-N
MW1620.36 g/mol
LogP12.63
Rot. Bonds31

About 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 158782853) has the molecular formula C79H108ClFN26O9 and a molecular weight of 1620.36 g/mol. Its IUPAC name is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 CID158782853
Molecular FormulaC79H108ClFN26O9
Molecular Weight1620.36 g/mol
Exact Mass1618.85
IUPAC Name4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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(NCc3ccccc3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C23H32ClN7O3.C19H27N7O2.C19H26N6O2.C18H23FN6O2/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;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;19-15-4-2-1-3-13(15)10-22-18-23-11-16(25(26)27)17(24-18)21-9-12-5-7-14(20)8-6-12/h3-5,12,15,17-18,32H,6-11,13-14H2,1-2H3,(H2,25,26,27,28);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);1-4,11-12,14H,5-10,20H2,(H2,21,22,23,24)
InChIKeyIRHNIWZDYAUJSE-UHFFFAOYSA-N
XLogP12.63
TPSA488.72 Ų
H-Bond Donors13
H-Bond Acceptors31
Rotatable Bonds31
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001620.36
LogP ≤ 512.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1031

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-fluorophenyl)methyl]-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

1-[4-[[[2-[[2-Chloro-3-(dimethylamino)phenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]azetidin-3-ol
CID 57885747
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(4-chloro-3-pyridinyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-fluoro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;cis-(1R,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol;trans-(1S,3S)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]cyclohexan-1-ol
CID 157421401
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 160805745
N-[3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]-N-methylacetamide;4-N-[(4-aminocyclohexyl)methyl]-2-N-benzyl-5-nitropyrimidine-2,4-diamine;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-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 161512247
4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(5-chloro-2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(4-aminocyclohexyl)methyl]-2-N-[(3,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 161606559

Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 158782853) is 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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(NCc3ccccc3F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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 IRHNIWZDYAUJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN7O3.C19H27N7O2.C19H26N6O2.C18H23FN6O2/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;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;19-15-4-2-1-3-13(15)10-22-18-23-11-16(25(26)27)17(24-18)21-9-12-5-7-14(20)8-6-12/h3-5,12,15,17-18,32H,6-11,13-14H2,1-2H3,(H2,25,26,27,28);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);1-4,11-12,14H,5-10,20H2,(H2,21,22,23,24).
What are the key properties of 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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 1620.36 g/mol, XLogP of 12.63, 31 rotatable bonds, 13 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-aminocyclohexyl)methyl]-2-N-[(2-fluorophenyl)methyl]-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 158782853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).