6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine

C13H12ClFN4O2 — CID 105396181

IUPAC6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(-c2cc(F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClFN4O2/c1-2-5-16-13-12(19(20)21)11(17-7-18-13)9-6-8(15)3-4-10(9)14/h3-4,6-7H,2,5H2,1H3,(H,16,17,18)
InChIKeyJHOSXBMCCSTJOC-UHFFFAOYSA-N
MW310.72 g/mol
LogP3.67
Rot. Bonds5

About 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine

6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine (PubChem CID 105396181) has the molecular formula C13H12ClFN4O2 and a molecular weight of 310.72 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine
PubChem CID105396181
Molecular FormulaC13H12ClFN4O2
Molecular Weight310.72 g/mol
Exact Mass310.06
IUPAC Name6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine
SMILESCCCNc1ncnc(-c2cc(F)ccc2Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H12ClFN4O2/c1-2-5-16-13-12(19(20)21)11(17-7-18-13)9-6-8(15)3-4-10(9)14/h3-4,6-7H,2,5H2,1H3,(H,16,17,18)
InChIKeyJHOSXBMCCSTJOC-UHFFFAOYSA-N
XLogP3.67
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.72
LogP ≤ 53.67
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'}

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Related Compounds

6-(3-fluoro-5-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 79691420
6-(3-fluoro-4-methylphenyl)-5-nitro-N-propylpyrimidin-4-amine
CID 115502718
6-(3-chlorothiophen-2-yl)-5-nitro-N-propylpyrimidin-4-amine
CID 107361032
6-(2-chloro-5-fluorophenyl)-N,5-diethylpyrimidin-4-amine
CID 105396085
4-N-(2,4-dichlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487362
6-N-butyl-4-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23485415
4-N-(3-chlorophenyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487347
6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitro-N-propylpyrimidin-4-amine
CID 23487425
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
N-ethyl-6-(2-fluoro-4-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 115505212
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-benzyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487265

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine?
The IUPAC name of 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine (CID 105396181) is 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine.
What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine?
The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine is CCCNc1ncnc(-c2cc(F)ccc2Cl)c1[N+](=O)[O-].
What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine?
The InChIKey is JHOSXBMCCSTJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN4O2/c1-2-5-16-13-12(19(20)21)11(17-7-18-13)9-6-8(15)3-4-10(9)14/h3-4,6-7H,2,5H2,1H3,(H,16,17,18).
What are the key properties of 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine?
6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine has a molecular weight of 310.72 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-5-fluorophenyl)-5-nitro-N-propylpyrimidin-4-amine is sourced from PubChem (CID 105396181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).