2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

C9H7ClN4OS — CID 79072835

IUPAC2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cnc(Cl)nc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H7ClN4OS/c1-5-4-12-8(10)14-7(5)16-9-11-3-2-6(15)13-9/h2-4H,1H3,(H,11,13,15)
InChIKeyVQACZTGCWKCSFP-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.67
Rot. Bonds2

About 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 79072835) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID79072835
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1cnc(Cl)nc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H7ClN4OS/c1-5-4-12-8(10)14-7(5)16-9-11-3-2-6(15)13-9/h2-4H,1H3,(H,11,13,15)
InChIKeyVQACZTGCWKCSFP-UHFFFAOYSA-N
XLogP1.67
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.70
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 79072835) is 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is Cc1cnc(Cl)nc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is VQACZTGCWKCSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c1-5-4-12-8(10)14-7(5)16-9-11-3-2-6(15)13-9/h2-4H,1H3,(H,11,13,15).
What are the key properties of 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 254.70 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 79072835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).