N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide

C12H12N6O3 — CID 3309390

IUPACN-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3/c1-7(19)16-8-2-4-9(5-3-8)17-12-10(18(20)21)11(13)14-6-15-12/h2-6H,1H3,(H,16,19)(H3,13,14,15,17)
InChIKeyPROXTNAOTPKFFY-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.67
Rot. Bonds4

About N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide

N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide (PubChem CID 3309390) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
PubChem CID3309390
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC NameN-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide
SMILESCC(=O)Nc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H12N6O3/c1-7(19)16-8-2-4-9(5-3-8)17-12-10(18(20)21)11(13)14-6-15-12/h2-6H,1H3,(H,16,19)(H3,13,14,15,17)
InChIKeyPROXTNAOTPKFFY-UHFFFAOYSA-N
XLogP1.67
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.67
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'}

Analyze N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide 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 N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
The IUPAC name of N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide (CID 3309390) is N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide is CC(=O)Nc1ccc(Nc2ncnc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
The InChIKey is PROXTNAOTPKFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-7(19)16-8-2-4-9(5-3-8)17-12-10(18(20)21)11(13)14-6-15-12/h2-6H,1H3,(H,16,19)(H3,13,14,15,17).
What are the key properties of N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide?
N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide has a molecular weight of 288.27 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(6-amino-5-nitropyrimidin-4-yl)amino]phenyl]acetamide is sourced from PubChem (CID 3309390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).