4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine

C20H28N6O2 — CID 10407692

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C20H28N6O2/c1-14-3-2-4-17(9-14)12-23-20-24-13-18(26(27)28)19(25-20)22-11-16-7-5-15(10-21)6-8-16/h2-4,9,13,15-16H,5-8,10-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyQNYQMKAUTZNFAF-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.48
Rot. Bonds8

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10407692) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10407692
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1
InChIInChI=1S/C20H28N6O2/c1-14-3-2-4-17(9-14)12-23-20-24-13-18(26(27)28)19(25-20)22-11-16-7-5-15(10-21)6-8-16/h2-4,9,13,15-16H,5-8,10-12,21H2,1H3,(H2,22,23,24,25)
InChIKeyQNYQMKAUTZNFAF-UHFFFAOYSA-N
XLogP3.48
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10407692) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is QNYQMKAUTZNFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14-3-2-4-17(9-14)12-23-20-24-13-18(26(27)28)19(25-20)22-11-16-7-5-15(10-21)6-8-16/h2-4,9,13,15-16H,5-8,10-12,21H2,1H3,(H2,22,23,24,25).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 384.48 g/mol, XLogP of 3.48, 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]-2-N-[(3-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10407692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).