4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

C14H12F2N2O2S — CID 66066999

IUPAC4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(SCc2ncc(C(=O)O)c(C(F)F)n2)cc1
InChIInChI=1S/C14H12F2N2O2S/c1-8-2-4-9(5-3-8)21-7-11-17-6-10(14(19)20)12(18-11)13(15)16/h2-6,13H,7H2,1H3,(H,19,20)
InChIKeyLFMFQGIWPDZEDK-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.71
Rot. Bonds5

About 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (PubChem CID 66066999) has the molecular formula C14H12F2N2O2S and a molecular weight of 310.33 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
PubChem CID66066999
Molecular FormulaC14H12F2N2O2S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
SMILESCc1ccc(SCc2ncc(C(=O)O)c(C(F)F)n2)cc1
InChIInChI=1S/C14H12F2N2O2S/c1-8-2-4-9(5-3-8)21-7-11-17-6-10(14(19)20)12(18-11)13(15)16/h2-6,13H,7H2,1H3,(H,19,20)
InChIKeyLFMFQGIWPDZEDK-UHFFFAOYSA-N
XLogP3.71
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid (CID 66066999) is 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is Cc1ccc(SCc2ncc(C(=O)O)c(C(F)F)n2)cc1.
What is the InChIKey of 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
The InChIKey is LFMFQGIWPDZEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2S/c1-8-2-4-9(5-3-8)21-7-11-17-6-10(14(19)20)12(18-11)13(15)16/h2-6,13H,7H2,1H3,(H,19,20).
What are the key properties of 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid has a molecular weight of 310.33 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 66066999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).