6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine

C21H30N6O2 — CID 68799576

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCCCc3ccccc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H30N6O2/c22-14-17-10-8-16(9-11-17)13-18-19(27(28)29)20(23)26-21(25-18)24-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14,22H2,(H3,23,24,25,26)
InChIKeyVTVJSBOSQMWGSM-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.32
Rot. Bonds9

About 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine

6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (PubChem CID 68799576) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
PubChem CID68799576
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCCCc3ccccc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C21H30N6O2/c22-14-17-10-8-16(9-11-17)13-18-19(27(28)29)20(23)26-21(25-18)24-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14,22H2,(H3,23,24,25,26)
InChIKeyVTVJSBOSQMWGSM-UHFFFAOYSA-N
XLogP3.32
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine
CID 68800348
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68801500
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
CID 68802352
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 68799930
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69058129
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2-chloro-4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68799270
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69061239
6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 69056866
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 4921381
2-[[4-amino-6-[(4-aminocyclohexyl)methyl]-5-nitropyrimidin-2-yl]amino]-1-piperidin-1-ylethanone
CID 69059650
4-N-benzyl-2-N-(3-methoxypropyl)-5-nitropyrimidine-2,4,6-triamine
CID 3813019
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine (CID 68799576) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is NCC1CCC(Cc2nc(NCCCc3ccccc3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
The InChIKey is VTVJSBOSQMWGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c22-14-17-10-8-16(9-11-17)13-18-19(27(28)29)20(23)26-21(25-18)24-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,16-17H,4,7-14,22H2,(H3,23,24,25,26).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine has a molecular weight of 398.51 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 68799576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).