4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine

C13H12ClFN2OS — CID 66070537

IUPAC4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(Cl)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C13H12ClFN2OS/c1-18-7-10-6-12(14)17-13(16-10)8-19-11-4-2-9(15)3-5-11/h2-6H,7-8H2,1H3
InChIKeyIGBHLDMYVAJNOH-UHFFFAOYSA-N
MW298.77 g/mol
LogP3.71
Rot. Bonds5

About 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine

4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine (PubChem CID 66070537) has the molecular formula C13H12ClFN2OS and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
PubChem CID66070537
Molecular FormulaC13H12ClFN2OS
Molecular Weight298.77 g/mol
Exact Mass298.03
IUPAC Name4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine
SMILESCOCc1cc(Cl)nc(CSc2ccc(F)cc2)n1
InChIInChI=1S/C13H12ClFN2OS/c1-18-7-10-6-12(14)17-13(16-10)8-19-11-4-2-9(15)3-5-11/h2-6H,7-8H2,1H3
InChIKeyIGBHLDMYVAJNOH-UHFFFAOYSA-N
XLogP3.71
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine?
The IUPAC name of 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine (CID 66070537) is 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine.
What is the SMILES notation for 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine?
The canonical SMILES for 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine is COCc1cc(Cl)nc(CSc2ccc(F)cc2)n1.
What is the InChIKey of 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine?
The InChIKey is IGBHLDMYVAJNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2OS/c1-18-7-10-6-12(14)17-13(16-10)8-19-11-4-2-9(15)3-5-11/h2-6H,7-8H2,1H3.
What are the key properties of 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine?
4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine has a molecular weight of 298.77 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-6-(methoxymethyl)pyrimidine is sourced from PubChem (CID 66070537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).