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

C9H7ClN4OS — CID 63728382

IUPAC2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cl)ncnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H7ClN4OS/c1-5-7(10)12-4-13-8(5)16-9-11-3-2-6(15)14-9/h2-4H,1H3,(H,11,14,15)
InChIKeyHFSBQMICCUIUGC-UHFFFAOYSA-N
MW254.70 g/mol
LogP1.67
Rot. Bonds2

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

2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 63728382) has the molecular formula C9H7ClN4OS and a molecular weight of 254.70 g/mol. Its IUPAC name is 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID63728382
Molecular FormulaC9H7ClN4OS
Molecular Weight254.70 g/mol
Exact Mass254.00
IUPAC Name2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cl)ncnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C9H7ClN4OS/c1-5-7(10)12-4-13-8(5)16-9-11-3-2-6(15)14-9/h2-4H,1H3,(H,11,14,15)
InChIKeyHFSBQMICCUIUGC-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-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 63728382) is 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is Cc1c(Cl)ncnc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HFSBQMICCUIUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4OS/c1-5-7(10)12-4-13-8(5)16-9-11-3-2-6(15)14-9/h2-4H,1H3,(H,11,14,15).
What are the key properties of 2-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(6-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-(6-chloro-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63728382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).