6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

C22H21BrN4O2S — CID 46806421

IUPAC6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4ccc(Br)cc4c(=O)n3CC(C)C)cc(=O)n12
InChIInChI=1S/C22H21BrN4O2S/c1-13(2)11-26-21(29)17-9-15(23)7-8-18(17)25-22(26)30-12-16-10-20(28)27-14(3)5-4-6-19(27)24-16/h4-10,13H,11-12H2,1-3H3
InChIKeySGFTYOWZPLQSGI-UHFFFAOYSA-N
MW485.41 g/mol
LogP4.42
Rot. Bonds5

About 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one

6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 46806421) has the molecular formula C22H21BrN4O2S and a molecular weight of 485.41 g/mol. Its IUPAC name is 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
PubChem CID46806421
Molecular FormulaC22H21BrN4O2S
Molecular Weight485.41 g/mol
Exact Mass484.06
IUPAC Name6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one
SMILESCc1cccc2nc(CSc3nc4ccc(Br)cc4c(=O)n3CC(C)C)cc(=O)n12
InChIInChI=1S/C22H21BrN4O2S/c1-13(2)11-26-21(29)17-9-15(23)7-8-18(17)25-22(26)30-12-16-10-20(28)27-14(3)5-4-6-19(27)24-16/h4-10,13H,11-12H2,1-3H3
InChIKeySGFTYOWZPLQSGI-UHFFFAOYSA-N
XLogP4.42
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one with MolForge

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Related Compounds

2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 46805740
6-bromo-3-(2-methylpropyl)-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]quinazolin-4-one
CID 38659183
6-bromo-3-(2-methylpropyl)-2-[(2-pyridin-2-yl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 24618729
2-[[1-(4-bromophenyl)imidazol-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 55476712
6-methyl-2-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51245265
6-bromo-3-ethyl-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]quinazolin-4-one
CID 37143581
6-bromo-3-ethyl-2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]quinazolin-4-one
CID 30425579
6-bromo-3-(2-methylpropyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42032877
2-[[4-amino-5-(2-bromophenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 46805119
2-[[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 92718982
3-(3-methylbutyl)-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46806194
2-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-6-methylpyrido[1,2-a]pyrimidin-4-one
CID 8916555

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one (CID 46806421) is 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is Cc1cccc2nc(CSc3nc4ccc(Br)cc4c(=O)n3CC(C)C)cc(=O)n12.
What is the InChIKey of 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is SGFTYOWZPLQSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN4O2S/c1-13(2)11-26-21(29)17-9-15(23)7-8-18(17)25-22(26)30-12-16-10-20(28)27-14(3)5-4-6-19(27)24-16/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one?
6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 485.41 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 46806421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).