4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one

C19H18BrN3O4S — CID 46831548

IUPAC4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one
SMILESCOc1ccc(C2NC(=O)NC3=C2CN(S(C)(=O)=O)c2ccccc23)cc1Br
InChIInChI=1S/C19H18BrN3O4S/c1-27-16-8-7-11(9-14(16)20)17-13-10-23(28(2,25)26)15-6-4-3-5-12(15)18(13)22-19(24)21-17/h3-9,17H,10H2,1-2H3,(H2,21,22,24)
InChIKeyHSRUSGQNWOJJHA-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.00
Rot. Bonds3

About 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one

4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one (PubChem CID 46831548) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one.

Molecular Properties

Compound Name4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one
PubChem CID46831548
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Name4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one
SMILESCOc1ccc(C2NC(=O)NC3=C2CN(S(C)(=O)=O)c2ccccc23)cc1Br
InChIInChI=1S/C19H18BrN3O4S/c1-27-16-8-7-11(9-14(16)20)17-13-10-23(28(2,25)26)15-6-4-3-5-12(15)18(13)22-19(24)21-17/h3-9,17H,10H2,1-2H3,(H2,21,22,24)
InChIKeyHSRUSGQNWOJJHA-UHFFFAOYSA-N
XLogP3.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-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 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one?
The IUPAC name of 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one (CID 46831548) is 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one.
What is the SMILES notation for 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one?
The canonical SMILES for 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one is COc1ccc(C2NC(=O)NC3=C2CN(S(C)(=O)=O)c2ccccc23)cc1Br.
What is the InChIKey of 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one?
The InChIKey is HSRUSGQNWOJJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-27-16-8-7-11(9-14(16)20)17-13-10-23(28(2,25)26)15-6-4-3-5-12(15)18(13)22-19(24)21-17/h3-9,17H,10H2,1-2H3,(H2,21,22,24).
What are the key properties of 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one?
4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one has a molecular weight of 464.34 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-methoxyphenyl)-6-methylsulfonyl-1,3,4,5-tetrahydropyrimido[5,4-c]quinolin-2-one is sourced from PubChem (CID 46831548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).