2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid

C17H18FN3O2 — CID 42669994

IUPAC2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
SMILESCC1CCCCN1c1nc(-c2ccc(F)cc2)ncc1C(=O)O
InChIInChI=1S/C17H18FN3O2/c1-11-4-2-3-9-21(11)16-14(17(22)23)10-19-15(20-16)12-5-7-13(18)8-6-12/h5-8,10-11H,2-4,9H2,1H3,(H,22,23)
InChIKeyWBHCYWWPTLZZFN-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.36
Rot. Bonds3

About 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid

2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 42669994) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
PubChem CID42669994
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid
SMILESCC1CCCCN1c1nc(-c2ccc(F)cc2)ncc1C(=O)O
InChIInChI=1S/C17H18FN3O2/c1-11-4-2-3-9-21(11)16-14(17(22)23)10-19-15(20-16)12-5-7-13(18)8-6-12/h5-8,10-11H,2-4,9H2,1H3,(H,22,23)
InChIKeyWBHCYWWPTLZZFN-UHFFFAOYSA-N
XLogP3.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid (CID 42669994) is 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid is CC1CCCCN1c1nc(-c2ccc(F)cc2)ncc1C(=O)O.
What is the InChIKey of 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid?
The InChIKey is WBHCYWWPTLZZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c1-11-4-2-3-9-21(11)16-14(17(22)23)10-19-15(20-16)12-5-7-13(18)8-6-12/h5-8,10-11H,2-4,9H2,1H3,(H,22,23).
What are the key properties of 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid?
2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid has a molecular weight of 315.35 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-(2-methylpiperidin-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 42669994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).