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

C11H11ClN4OS — CID 63728381

IUPAC2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cl)ncnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H11ClN4OS/c1-6(2)8-9(12)14-5-15-10(8)18-11-13-4-3-7(17)16-11/h3-6H,1-2H3,(H,13,16,17)
InChIKeyRNKUCXMHOCVNQU-UHFFFAOYSA-N
MW282.76 g/mol
LogP2.49
Rot. Bonds3

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

2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 63728381) has the molecular formula C11H11ClN4OS and a molecular weight of 282.76 g/mol. Its IUPAC name is 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID63728381
Molecular FormulaC11H11ClN4OS
Molecular Weight282.76 g/mol
Exact Mass282.03
IUPAC Name2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cl)ncnc1Sc1nccc(=O)[nH]1
InChIInChI=1S/C11H11ClN4OS/c1-6(2)8-9(12)14-5-15-10(8)18-11-13-4-3-7(17)16-11/h3-6H,1-2H3,(H,13,16,17)
InChIKeyRNKUCXMHOCVNQU-UHFFFAOYSA-N
XLogP2.49
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.76
LogP ≤ 52.49
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-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 63728381) is 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is CC(C)c1c(Cl)ncnc1Sc1nccc(=O)[nH]1.
What is the InChIKey of 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is RNKUCXMHOCVNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4OS/c1-6(2)8-9(12)14-5-15-10(8)18-11-13-4-3-7(17)16-11/h3-6H,1-2H3,(H,13,16,17).
What are the key properties of 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 282.76 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-propan-2-ylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 63728381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).