4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C30H37N7O2 — CID 142928208

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESC=C(N/C=C/c1ccccc1C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C30H37N7O2/c1-21-6-3-4-8-26(21)14-15-32-22(2)27-9-5-7-25(16-27)19-34-30-35-20-28(37(38)39)29(36-30)33-18-24-12-10-23(17-31)11-13-24/h3-9,14-16,20,23-24,32H,2,10-13,17-19,31H2,1H3,(H2,33,34,35,36)/b15-14+
InChIKeyBXPLPWWFEIQCFJ-CCEZHUSRSA-N
MW527.67 g/mol
LogP5.71
Rot. Bonds12

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 142928208) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID142928208
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESC=C(N/C=C/c1ccccc1C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C30H37N7O2/c1-21-6-3-4-8-26(21)14-15-32-22(2)27-9-5-7-25(16-27)19-34-30-35-20-28(37(38)39)29(36-30)33-18-24-12-10-23(17-31)11-13-24/h3-9,14-16,20,23-24,32H,2,10-13,17-19,31H2,1H3,(H2,33,34,35,36)/b15-14+
InChIKeyBXPLPWWFEIQCFJ-CCEZHUSRSA-N
XLogP5.71
TPSA131.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Related Compounds

2-[[3-[[[4-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]benzoyl]amino]ethylcarbamic acid
CID 69175265
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
oxolan-2-ylmethyl 3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoate
CID 71043133
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
CID 10250159
cyclopentyl (2R)-2-[[3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]benzoyl]amino]propanoate
CID 71043132
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040
N-[4-[[[2-[[3-[3-(aminomethyl)phenyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 24768755
4-N-[[3-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine;2-N-[(2-chlorophenyl)methyl]-4-N-[[4-[(dimethylamino)methyl]cyclohexyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 159943213
3-[3-[[[4-[[4-(aminomethyl)cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-2-methylphenyl]-N-[3-(2-oxooxolan-3-yl)sulfanylpropyl]benzamide
CID 71472331
ethyl 3-[2-methyl-3-[[[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]methylamino]-5-nitropyrimidin-2-yl]amino]methyl]phenyl]benzoate
CID 71043097
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 142928208) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine is C=C(N/C=C/c1ccccc1C)c1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is BXPLPWWFEIQCFJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-21-6-3-4-8-26(21)14-15-32-22(2)27-9-5-7-25(16-27)19-34-30-35-20-28(37(38)39)29(36-30)33-18-24-12-10-23(17-31)11-13-24/h3-9,14-16,20,23-24,32H,2,10-13,17-19,31H2,1H3,(H2,33,34,35,36)/b15-14+.
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 527.67 g/mol, XLogP of 5.71, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-[1-[[(E)-2-(2-methylphenyl)ethenyl]amino]ethenyl]phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 142928208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).