2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine

C11H8ClFN4O2 — CID 101423547

IUPAC2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1ccc(F)cc1
InChIInChI=1S/C11H8ClFN4O2/c12-11-15-6-9(17(18)19)10(16-11)14-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H,14,15,16)
InChIKeyBJOQXZHCCOZTFI-UHFFFAOYSA-N
MW282.66 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine

2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 101423547) has the molecular formula C11H8ClFN4O2 and a molecular weight of 282.66 g/mol. Its IUPAC name is 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID101423547
Molecular FormulaC11H8ClFN4O2
Molecular Weight282.66 g/mol
Exact Mass282.03
IUPAC Name2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCc1ccc(F)cc1
InChIInChI=1S/C11H8ClFN4O2/c12-11-15-6-9(17(18)19)10(16-11)14-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H,14,15,16)
InChIKeyBJOQXZHCCOZTFI-UHFFFAOYSA-N
XLogP2.79
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.66
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine 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

2-chloro-5-fluoro-N-[(4-fluorophenyl)methyl]pyrimidin-4-amine
CID 79081337
2-chloro-N-(1H-imidazol-2-ylmethyl)-5-nitropyrimidin-4-amine
CID 106195263
(2R)-2-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2-(4-fluorophenyl)ethanol
CID 86630702
6-[(4-fluorophenyl)methylamino]-5-nitropyridine-2-carboxylic acid
CID 114403481
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-5-nitropyrimidin-4-amine
CID 114043326
2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 106303932
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
3-bromo-N-[(4-fluorophenyl)methyl]-5-nitropyridin-2-amine
CID 79534423
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114156888
4-N-benzyl-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 102172418
2-chloro-N-[(1-cyclopropylcyclopropyl)methyl]-5-nitropyrimidin-4-amine
CID 114096267

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine (CID 101423547) is 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCc1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is BJOQXZHCCOZTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN4O2/c12-11-15-6-9(17(18)19)10(16-11)14-5-7-1-3-8(13)4-2-7/h1-4,6H,5H2,(H,14,15,16).
What are the key properties of 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine?
2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 282.66 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(4-fluorophenyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 101423547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).