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

C23H15BrN4O5S — CID 3248213

IUPAC6-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2cc(=O)n4cc(Br)ccc4n2)n1Cc1ccco1)OCO3
InChIInChI=1S/C23H15BrN4O5S/c24-13-3-4-20-25-14(6-21(29)27(20)9-13)11-34-23-26-17-8-19-18(32-12-33-19)7-16(17)22(30)28(23)10-15-2-1-5-31-15/h1-9H,10-12H2
InChIKeyKLDCPVMZRXKTQC-UHFFFAOYSA-N
MW539.37 g/mol
LogP3.83
Rot. Bonds5

About 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

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 (PubChem CID 3248213) has the molecular formula C23H15BrN4O5S and a molecular weight of 539.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
PubChem CID3248213
Molecular FormulaC23H15BrN4O5S
Molecular Weight539.37 g/mol
Exact Mass537.99
IUPAC Name6-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
SMILESO=c1c2cc3c(cc2nc(SCc2cc(=O)n4cc(Br)ccc4n2)n1Cc1ccco1)OCO3
InChIInChI=1S/C23H15BrN4O5S/c24-13-3-4-20-25-14(6-21(29)27(20)9-13)11-34-23-26-17-8-19-18(32-12-33-19)7-16(17)22(30)28(23)10-15-2-1-5-31-15/h1-9H,10-12H2
InChIKeyKLDCPVMZRXKTQC-UHFFFAOYSA-N
XLogP3.83
TPSA100.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

3-(furan-2-ylmethyl)-2-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]quinazolin-4-one
CID 16510950
6-[(3-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 4550925
6-[(2-fluorophenyl)methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 5062856
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
6-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-7-(furan-2-ylmethyl)-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 45498667
3-(furan-2-ylmethyl)-2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 17022349
7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526344
4-[6-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-7-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 46369907
7-bromo-2-[[5-(furan-2-yl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 4811986
N-(2-ethylphenyl)-2-[[7-(furan-2-ylmethyl)-8-oxo-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 3244906
2-[[5-cyclopropyl-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 51216832
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(furan-2-ylmethyl)quinazolin-4-one
CID 42585600

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=c1c2cc3c(cc2nc(SCc2cc(=O)n4cc(Br)ccc4n2)n1Cc1ccco1)OCO3.
What is the InChIKey of 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?
The InChIKey is KLDCPVMZRXKTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15BrN4O5S/c24-13-3-4-20-25-14(6-21(29)27(20)9-13)11-34-23-26-17-8-19-18(32-12-33-19)7-16(17)22(30)28(23)10-15-2-1-5-31-15/h1-9H,10-12H2.
What are the key properties of 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?
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 has a molecular weight of 539.37 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3248213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).