4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine

C21H28N6O2 — CID 10250159

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NC3(c4ccccc4)CC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N6O2/c22-12-15-6-8-16(9-7-15)13-23-19-18(27(28)29)14-24-20(25-19)26-21(10-11-21)17-4-2-1-3-5-17/h1-5,14-16H,6-13,22H2,(H2,23,24,25,26)
InChIKeyXAXGLQAEDIVRSJ-UHFFFAOYSA-N
MW396.50 g/mol
LogP3.66
Rot. Bonds8

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine (PubChem CID 10250159) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
PubChem CID10250159
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NC3(c4ccccc4)CC3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H28N6O2/c22-12-15-6-8-16(9-7-15)13-23-19-18(27(28)29)14-24-20(25-19)26-21(10-11-21)17-4-2-1-3-5-17/h1-5,14-16H,6-13,22H2,(H2,23,24,25,26)
InChIKeyXAXGLQAEDIVRSJ-UHFFFAOYSA-N
XLogP3.66
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
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
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
2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040
4-[[(2-amino-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138501
cis-(1R,3R)-3-[[[4-[(4-aminocyclohexyl)methylamino]-5-nitropyrimidin-2-yl]amino]methyl]-4,4-dimethylcyclohexan-1-ol
CID 59845667
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
3-[[(2-hydrazinyl-5-nitropyrimidin-4-yl)amino]methyl]cyclohexan-1-ol
CID 106138799
5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 69277692
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
5-nitro-2-N-[(1-phenylcyclopentyl)methyl]pyrimidine-2,4-diamine
CID 60501528

Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine (CID 10250159) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NC3(c4ccccc4)CC3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
The InChIKey is XAXGLQAEDIVRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c22-12-15-6-8-16(9-7-15)13-23-19-18(27(28)29)14-24-20(25-19)26-21(10-11-21)17-4-2-1-3-5-17/h1-5,14-16H,6-13,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine has a molecular weight of 396.50 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(1-phenylcyclopropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 10250159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).