5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine

C17H17N5O2 — CID 154455242

IUPAC5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(Cc2ccccc2-c2ccccc2)NC=C1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O2/c18-16-15(22(23)24)11-20-17(19,21-16)10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9,11,20H,10,19H2,(H2,18,21)
InChIKeyXOZOLNDAHWRRNM-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.59
Rot. Bonds4

About 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine

5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine (PubChem CID 154455242) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine
PubChem CID154455242
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine
SMILESNC1=NC(N)(Cc2ccccc2-c2ccccc2)NC=C1[N+](=O)[O-]
InChIInChI=1S/C17H17N5O2/c18-16-15(22(23)24)11-20-17(19,21-16)10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9,11,20H,10,19H2,(H2,18,21)
InChIKeyXOZOLNDAHWRRNM-UHFFFAOYSA-N
XLogP1.59
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.59
H-Bond Donors ≤ 53
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 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine (CID 154455242) is 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine is NC1=NC(N)(Cc2ccccc2-c2ccccc2)NC=C1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine?
The InChIKey is XOZOLNDAHWRRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c18-16-15(22(23)24)11-20-17(19,21-16)10-13-8-4-5-9-14(13)12-6-2-1-3-7-12/h1-9,11,20H,10,19H2,(H2,18,21).
What are the key properties of 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine?
5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine has a molecular weight of 323.36 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(2-phenylphenyl)methyl]-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 154455242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).