4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid

C9H10F2N2O2S — CID 65127864

IUPAC4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCCSCc1ncc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C9H10F2N2O2S/c1-2-16-4-6-12-3-5(9(14)15)7(13-6)8(10)11/h3,8H,2,4H2,1H3,(H,14,15)
InChIKeyUBLUSKYGEBODMF-UHFFFAOYSA-N
MW248.25 g/mol
LogP2.37
Rot. Bonds5

About 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid

4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 65127864) has the molecular formula C9H10F2N2O2S and a molecular weight of 248.25 g/mol. Its IUPAC name is 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid
PubChem CID65127864
Molecular FormulaC9H10F2N2O2S
Molecular Weight248.25 g/mol
Exact Mass248.04
IUPAC Name4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid
SMILESCCSCc1ncc(C(=O)O)c(C(F)F)n1
InChIInChI=1S/C9H10F2N2O2S/c1-2-16-4-6-12-3-5(9(14)15)7(13-6)8(10)11/h3,8H,2,4H2,1H3,(H,14,15)
InChIKeyUBLUSKYGEBODMF-UHFFFAOYSA-N
XLogP2.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid (CID 65127864) is 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid is CCSCc1ncc(C(=O)O)c(C(F)F)n1.
What is the InChIKey of 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is UBLUSKYGEBODMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O2S/c1-2-16-4-6-12-3-5(9(14)15)7(13-6)8(10)11/h3,8H,2,4H2,1H3,(H,14,15).
What are the key properties of 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid?
4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 248.25 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 65127864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).