2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one

C12H10ClN5OS — CID 136623438

IUPAC2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCCn1cc(-c2cc(=O)[nH]c(-c3nc(Cl)cs3)n2)cn1
InChIInChI=1S/C12H10ClN5OS/c1-2-18-5-7(4-14-18)8-3-10(19)17-11(15-8)12-16-9(13)6-20-12/h3-6H,2H2,1H3,(H,15,17,19)
InChIKeyMETUCALAYVKPLL-UHFFFAOYSA-N
MW307.77 g/mol
LogP2.43
Rot. Bonds3

About 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one

2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one (PubChem CID 136623438) has the molecular formula C12H10ClN5OS and a molecular weight of 307.77 g/mol. Its IUPAC name is 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one
PubChem CID136623438
Molecular FormulaC12H10ClN5OS
Molecular Weight307.77 g/mol
Exact Mass307.03
IUPAC Name2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCCn1cc(-c2cc(=O)[nH]c(-c3nc(Cl)cs3)n2)cn1
InChIInChI=1S/C12H10ClN5OS/c1-2-18-5-7(4-14-18)8-3-10(19)17-11(15-8)12-16-9(13)6-20-12/h3-6H,2H2,1H3,(H,15,17,19)
InChIKeyMETUCALAYVKPLL-UHFFFAOYSA-N
XLogP2.43
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.77
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one (CID 136623438) is 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one is CCn1cc(-c2cc(=O)[nH]c(-c3nc(Cl)cs3)n2)cn1.
What is the InChIKey of 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one?
The InChIKey is METUCALAYVKPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN5OS/c1-2-18-5-7(4-14-18)8-3-10(19)17-11(15-8)12-16-9(13)6-20-12/h3-6H,2H2,1H3,(H,15,17,19).
What are the key properties of 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one?
2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one has a molecular weight of 307.77 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,3-thiazol-2-yl)-4-(1-ethylpyrazol-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136623438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).