4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine

C22H25N5O2 — CID 22534558

IUPAC4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CCNc1ncnc(NC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O2/c1-16(2)13-14-23-21-20(27(28)29)22(25-15-24-21)26-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyYBUDFHUXSSWOTG-UHFFFAOYSA-N
MW391.48 g/mol
LogP5.04
Rot. Bonds9

About 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine

4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22534558) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
PubChem CID22534558
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
SMILESCC(C)CCNc1ncnc(NC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C22H25N5O2/c1-16(2)13-14-23-21-20(27(28)29)22(25-15-24-21)26-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3,(H2,23,24,25,26)
InChIKeyYBUDFHUXSSWOTG-UHFFFAOYSA-N
XLogP5.04
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-N-benzhydryl-6-N-hexadecyl-5-nitropyrimidine-4,6-diamine
CID 23494495
4-N-butan-2-yl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine
CID 22537941
N'-[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]-2-phenylacetohydrazide
CID 22537046
6-(2,2-dimethylhydrazinyl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22528158
6-N-(3-methylbutyl)-5-nitro-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481384
4-N-benzhydryl-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23482022
methyl 2-[[6-(3-methylbutylamino)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22528840
4-N-benzhydryl-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 22533392
6-(benzimidazol-1-yl)-N-(3-methylbutyl)-5-nitropyrimidin-4-amine
CID 22537961
4-N-benzhydryl-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531679
4-N-benzhydryl-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
CID 22529060
6-N-(3-methylbutyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19145751

Frequently Asked Questions

What is the IUPAC name of 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine (CID 22534558) is 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine is CC(C)CCNc1ncnc(NC(c2ccccc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is YBUDFHUXSSWOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-16(2)13-14-23-21-20(27(28)29)22(25-15-24-21)26-19(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine?
4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 391.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzhydryl-6-N-(3-methylbutyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22534558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).