6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid

C13H14FN3O2 — CID 163559819

IUPAC6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(CCCC2=CCCC(F)=N2)ncn1
InChIInChI=1S/C13H14FN3O2/c14-12-6-2-4-9(17-12)3-1-5-10-7-11(13(18)19)16-8-15-10/h4,7-8H,1-3,5-6H2,(H,18,19)
InChIKeyFQGYVUIWPFESPB-UHFFFAOYSA-N
MW263.27 g/mol
LogP2.54
Rot. Bonds5

About 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid

6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid (PubChem CID 163559819) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid
PubChem CID163559819
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(CCCC2=CCCC(F)=N2)ncn1
InChIInChI=1S/C13H14FN3O2/c14-12-6-2-4-9(17-12)3-1-5-10-7-11(13(18)19)16-8-15-10/h4,7-8H,1-3,5-6H2,(H,18,19)
InChIKeyFQGYVUIWPFESPB-UHFFFAOYSA-N
XLogP2.54
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid (CID 163559819) is 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid is O=C(O)c1cc(CCCC2=CCCC(F)=N2)ncn1.
What is the InChIKey of 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid?
The InChIKey is FQGYVUIWPFESPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c14-12-6-2-4-9(17-12)3-1-5-10-7-11(13(18)19)16-8-15-10/h4,7-8H,1-3,5-6H2,(H,18,19).
What are the key properties of 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid?
6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid has a molecular weight of 263.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-fluoro-3,4-dihydropyridin-6-yl)propyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 163559819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).