5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one

C12H13ClN2OS — CID 139659153

IUPAC5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one
SMILESCCc1ncn(C(C)c2cccs2)c(=O)c1Cl
InChIInChI=1S/C12H13ClN2OS/c1-3-9-11(13)12(16)15(7-14-9)8(2)10-5-4-6-17-10/h4-8H,3H2,1-2H3
InChIKeyKNMGALKTABDUFP-UHFFFAOYSA-N
MW268.77 g/mol
LogP3.13
Rot. Bonds3

About 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one

5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one (PubChem CID 139659153) has the molecular formula C12H13ClN2OS and a molecular weight of 268.77 g/mol. Its IUPAC name is 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one
PubChem CID139659153
Molecular FormulaC12H13ClN2OS
Molecular Weight268.77 g/mol
Exact Mass268.04
IUPAC Name5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one
SMILESCCc1ncn(C(C)c2cccs2)c(=O)c1Cl
InChIInChI=1S/C12H13ClN2OS/c1-3-9-11(13)12(16)15(7-14-9)8(2)10-5-4-6-17-10/h4-8H,3H2,1-2H3
InChIKeyKNMGALKTABDUFP-UHFFFAOYSA-N
XLogP3.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.77
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one?
The IUPAC name of 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one (CID 139659153) is 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one.
What is the SMILES notation for 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one?
The canonical SMILES for 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one is CCc1ncn(C(C)c2cccs2)c(=O)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one?
The InChIKey is KNMGALKTABDUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2OS/c1-3-9-11(13)12(16)15(7-14-9)8(2)10-5-4-6-17-10/h4-8H,3H2,1-2H3.
What are the key properties of 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one?
5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one has a molecular weight of 268.77 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-3-(1-thiophen-2-ylethyl)pyrimidin-4-one is sourced from PubChem (CID 139659153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).