2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one

C20H17BrN4O2S — CID 16535593

IUPAC2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2ccccc2c1=O
InChIInChI=1S/C20H17BrN4O2S/c1-2-9-24-19(27)15-5-3-4-6-16(15)23-20(24)28-12-14-10-18(26)25-11-13(21)7-8-17(25)22-14/h3-8,10-11H,2,9,12H2,1H3
InChIKeySNFWZQZWUHVLPU-UHFFFAOYSA-N
MW457.35 g/mol
LogP3.87
Rot. Bonds5

About 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one

2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one (PubChem CID 16535593) has the molecular formula C20H17BrN4O2S and a molecular weight of 457.35 g/mol. Its IUPAC name is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
PubChem CID16535593
Molecular FormulaC20H17BrN4O2S
Molecular Weight457.35 g/mol
Exact Mass456.03
IUPAC Name2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2ccccc2c1=O
InChIInChI=1S/C20H17BrN4O2S/c1-2-9-24-19(27)15-5-3-4-6-16(15)23-20(24)28-12-14-10-18(26)25-11-13(21)7-8-17(25)22-14/h3-8,10-11H,2,9,12H2,1H3
InChIKeySNFWZQZWUHVLPU-UHFFFAOYSA-N
XLogP3.87
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526344
3-methyl-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130602
3-(furan-2-ylmethyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 16510950
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
CID 5097573
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
2-[(4-benzyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-bromopyrido[1,2-a]pyrimidin-4-one
CID 45105163
7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16507504
7-bromo-2-[(2-hydroxyphenyl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 62000512
6-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 3248213
2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 3503287
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 2339607
3-[(6-bromo-4-oxo-3-propylquinazolin-2-yl)sulfanylmethyl]-1,2,3-benzotriazin-4-one
CID 31649172

Frequently Asked Questions

What is the IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one?
The IUPAC name of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one (CID 16535593) is 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one?
The canonical SMILES for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one is CCCn1c(SCc2cc(=O)n3cc(Br)ccc3n2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one?
The InChIKey is SNFWZQZWUHVLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S/c1-2-9-24-19(27)15-5-3-4-6-16(15)23-20(24)28-12-14-10-18(26)25-11-13(21)7-8-17(25)22-14/h3-8,10-11H,2,9,12H2,1H3.
What are the key properties of 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one?
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one has a molecular weight of 457.35 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 16535593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).