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

C21H30N6O2 — CID 10430990

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1C
InChIInChI=1S/C21H30N6O2/c1-14-4-3-5-18(15(14)2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-17-8-6-16(10-22)7-9-17/h3-5,13,16-17H,6-12,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyBCHYIPDVESELSI-UHFFFAOYSA-N
MW398.51 g/mol
LogP3.79
Rot. Bonds8

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10430990) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10430990
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1C
InChIInChI=1S/C21H30N6O2/c1-14-4-3-5-18(15(14)2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-17-8-6-16(10-22)7-9-17/h3-5,13,16-17H,6-12,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyBCHYIPDVESELSI-UHFFFAOYSA-N
XLogP3.79
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.79
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-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10430990) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is Cc1cccc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)c1C.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is BCHYIPDVESELSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2/c1-14-4-3-5-18(15(14)2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-17-8-6-16(10-22)7-9-17/h3-5,13,16-17H,6-12,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 398.51 g/mol, XLogP of 3.79, 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-[(2,3-dimethylphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10430990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).