2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide

C13H12FN3O — CID 141140568

IUPAC2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
SMILESCC(c1ccc(F)cc1)c1ncc(C(N)=O)cn1
InChIInChI=1S/C13H12FN3O/c1-8(9-2-4-11(14)5-3-9)13-16-6-10(7-17-13)12(15)18/h2-8H,1H3,(H2,15,18)
InChIKeyBPCMOWUXRCXSFG-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.87
Rot. Bonds3

About 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide

2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide (PubChem CID 141140568) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
PubChem CID141140568
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide
SMILESCC(c1ccc(F)cc1)c1ncc(C(N)=O)cn1
InChIInChI=1S/C13H12FN3O/c1-8(9-2-4-11(14)5-3-9)13-16-6-10(7-17-13)12(15)18/h2-8H,1H3,(H2,15,18)
InChIKeyBPCMOWUXRCXSFG-UHFFFAOYSA-N
XLogP1.87
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide (CID 141140568) is 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide is CC(c1ccc(F)cc1)c1ncc(C(N)=O)cn1.
What is the InChIKey of 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
The InChIKey is BPCMOWUXRCXSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-8(9-2-4-11(14)5-3-9)13-16-6-10(7-17-13)12(15)18/h2-8H,1H3,(H2,15,18).
What are the key properties of 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide?
2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide has a molecular weight of 245.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluorophenyl)ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 141140568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).