2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine

C12H12ClF2N3 — CID 66758030

IUPAC2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
SMILESCC(NC1(Cl)N=CC(F)=CN1)c1ccc(F)cc1
InChIInChI=1S/C12H12ClF2N3/c1-8(9-2-4-10(14)5-3-9)18-12(13)16-6-11(15)7-17-12/h2-8,16,18H,1H3
InChIKeyYVVOZJIMANQJPY-UHFFFAOYSA-N
MW271.70 g/mol
LogP2.81
Rot. Bonds3

About 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine

2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine (PubChem CID 66758030) has the molecular formula C12H12ClF2N3 and a molecular weight of 271.70 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
PubChem CID66758030
Molecular FormulaC12H12ClF2N3
Molecular Weight271.70 g/mol
Exact Mass271.07
IUPAC Name2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
SMILESCC(NC1(Cl)N=CC(F)=CN1)c1ccc(F)cc1
InChIInChI=1S/C12H12ClF2N3/c1-8(9-2-4-10(14)5-3-9)18-12(13)16-6-11(15)7-17-12/h2-8,16,18H,1H3
InChIKeyYVVOZJIMANQJPY-UHFFFAOYSA-N
XLogP2.81
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

4-Phenyltetrahydropyrimidine
CID 67582497
2-(4-Fluorophenyl)-1,2-dihydropyrimidine
CID 18332344
2-Fluoro-6-phenyl-1,2-dihydropyrimidine
CID 18798200
6-(2,4-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546183
6-(2,5-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546225
6-(2,6-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546382
6-(2,3-Difluorophenyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 20546509
4-[2-[(E)-2-chloroethenyl]-5-(4-fluorophenyl)-2,3-dihydro-1H-imidazol-4-yl]-2,3-dihydropyridine
CID 20644654
5-bromo-2-chloro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine
CID 22060344
N-(2,2,2-trifluoro-1-phenylethyl)-1,2,5,6-tetrahydropyrimidin-2-amine
CID 53801206
1-bromo-2-(4-fluorophenyl)-N-(1-phenylethyl)pyrimidin-2-amine
CID 57174612
5-Fluoro-4-(2-fluorobenzylamino)pyrimidin-2-ol
CID 57819000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
The IUPAC name of 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine (CID 66758030) is 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine is CC(NC1(Cl)N=CC(F)=CN1)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
The InChIKey is YVVOZJIMANQJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2N3/c1-8(9-2-4-10(14)5-3-9)18-12(13)16-6-11(15)7-17-12/h2-8,16,18H,1H3.
What are the key properties of 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine?
2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine has a molecular weight of 271.70 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-[1-(4-fluorophenyl)ethyl]-1H-pyrimidin-2-amine is sourced from PubChem (CID 66758030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).