4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C15H13FN2O2S — CID 66053685

IUPAC4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2ccccc2F)nc1C1CC1
InChIInChI=1S/C15H13FN2O2S/c16-11-3-1-2-4-12(11)21-8-13-17-7-10(15(19)20)14(18-13)9-5-6-9/h1-4,7,9H,5-6,8H2,(H,19,20)
InChIKeyGTIKDHWYCUGMTD-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.48
Rot. Bonds5

About 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 66053685) has the molecular formula C15H13FN2O2S and a molecular weight of 304.35 g/mol. Its IUPAC name is 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID66053685
Molecular FormulaC15H13FN2O2S
Molecular Weight304.35 g/mol
Exact Mass304.07
IUPAC Name4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(CSc2ccccc2F)nc1C1CC1
InChIInChI=1S/C15H13FN2O2S/c16-11-3-1-2-4-12(11)21-8-13-17-7-10(15(19)20)14(18-13)9-5-6-9/h1-4,7,9H,5-6,8H2,(H,19,20)
InChIKeyGTIKDHWYCUGMTD-UHFFFAOYSA-N
XLogP3.48
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 66053685) is 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(CSc2ccccc2F)nc1C1CC1.
What is the InChIKey of 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is GTIKDHWYCUGMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S/c16-11-3-1-2-4-12(11)21-8-13-17-7-10(15(19)20)14(18-13)9-5-6-9/h1-4,7,9H,5-6,8H2,(H,19,20).
What are the key properties of 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-[(2-fluorophenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).