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

C21H30N6O4 — CID 10048329

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1cc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cc(OC)c1
InChIInChI=1S/C21H30N6O4/c1-30-17-7-16(8-18(9-17)31-2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-15-5-3-14(10-22)4-6-15/h7-9,13-15H,3-6,10-12,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyWCFVFQFDUILXMN-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.19
Rot. Bonds10

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10048329) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10048329
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESCOc1cc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cc(OC)c1
InChIInChI=1S/C21H30N6O4/c1-30-17-7-16(8-18(9-17)31-2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-15-5-3-14(10-22)4-6-15/h7-9,13-15H,3-6,10-12,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyWCFVFQFDUILXMN-UHFFFAOYSA-N
XLogP3.19
TPSA137.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10048329) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is COc1cc(CNc2ncc([N+](=O)[O-])c(NCC3CCC(CN)CC3)n2)cc(OC)c1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is WCFVFQFDUILXMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-30-17-7-16(8-18(9-17)31-2)12-24-21-25-13-19(27(28)29)20(26-21)23-11-15-5-3-14(10-22)4-6-15/h7-9,13-15H,3-6,10-12,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 430.51 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3,5-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10048329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).