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

C12H11ClN4OS — CID 80978413

IUPAC2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cl)nc(C2CC2)nc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H11ClN4OS/c1-6-9(13)16-10(7-2-3-7)17-11(6)19-12-14-5-4-8(18)15-12/h4-5,7H,2-3H2,1H3,(H,14,15,18)
InChIKeyZAHLWIJFGSPKSN-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.55
Rot. Bonds3

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

2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 80978413) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID80978413
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC Name2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(Cl)nc(C2CC2)nc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C12H11ClN4OS/c1-6-9(13)16-10(7-2-3-7)17-11(6)19-12-14-5-4-8(18)15-12/h4-5,7H,2-3H2,1H3,(H,14,15,18)
InChIKeyZAHLWIJFGSPKSN-UHFFFAOYSA-N
XLogP2.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 80978413) is 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is Cc1c(Cl)nc(C2CC2)nc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ZAHLWIJFGSPKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c1-6-9(13)16-10(7-2-3-7)17-11(6)19-12-14-5-4-8(18)15-12/h4-5,7H,2-3H2,1H3,(H,14,15,18).
What are the key properties of 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 294.77 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-cyclopropyl-5-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 80978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).