5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one

C11H10ClN3OS — CID 136970486

IUPAC5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
SMILESCSc1cccc(Nc2nc[nH]c(=O)c2Cl)c1
InChIInChI=1S/C11H10ClN3OS/c1-17-8-4-2-3-7(5-8)15-10-9(12)11(16)14-6-13-10/h2-6H,1H3,(H2,13,14,15,16)
InChIKeyHELQQEQYUWENTF-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.89
Rot. Bonds3

About 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one

5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one (PubChem CID 136970486) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
PubChem CID136970486
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one
SMILESCSc1cccc(Nc2nc[nH]c(=O)c2Cl)c1
InChIInChI=1S/C11H10ClN3OS/c1-17-8-4-2-3-7(5-8)15-10-9(12)11(16)14-6-13-10/h2-6H,1H3,(H2,13,14,15,16)
InChIKeyHELQQEQYUWENTF-UHFFFAOYSA-N
XLogP2.89
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-4-(3-methylanilino)-1H-pyrimidin-6-one
CID 136970384
5-chloro-4-(3-iodoanilino)-1H-pyrimidin-6-one
CID 136970545
4-[3-(aminomethyl)anilino]-5-chloro-1H-pyrimidin-6-one
CID 136989796
5-chloro-4-[3-(3-chloropropyl)anilino]-1H-pyrimidin-6-one
CID 136972081
5-chloro-4-(4-methoxy-3-methylanilino)-1H-pyrimidin-6-one
CID 136971055
4-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)amino]benzene-1,2-dicarbonitrile
CID 136908803
4-(3-bromo-5-methylanilino)-5-chloro-1H-pyrimidin-6-one
CID 136890189
5-chloro-4-(4-methyl-3-nitroanilino)-1H-pyrimidin-6-one
CID 136970951
5-chloro-4-(5-chloro-2-fluoroanilino)-1H-pyrimidin-6-one
CID 136970766
5-chloro-4-(thiophen-3-ylamino)-1H-pyrimidin-6-one
CID 136971394
N-(3-methylsulfanylphenyl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136655098
5-chloro-4-(4-chloro-2-fluoroanilino)-1H-pyrimidin-6-one
CID 136971034

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one?
The IUPAC name of 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one (CID 136970486) is 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one is CSc1cccc(Nc2nc[nH]c(=O)c2Cl)c1.
What is the InChIKey of 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one?
The InChIKey is HELQQEQYUWENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-17-8-4-2-3-7(5-8)15-10-9(12)11(16)14-6-13-10/h2-6H,1H3,(H2,13,14,15,16).
What are the key properties of 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one?
5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one has a molecular weight of 267.74 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(3-methylsulfanylanilino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136970486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).