2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

C23H13BrClN5OS — CID 3503287

IUPAC2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc3ccc(Br)cc3c3nc4ccccc4n23)nc2ccc(Cl)cn12
InChIInChI=1S/C23H13BrClN5OS/c24-13-5-7-17-16(9-13)22-27-18-3-1-2-4-19(18)30(22)23(28-17)32-12-15-10-21(31)29-11-14(25)6-8-20(29)26-15/h1-11H,12H2
InChIKeyRBTFILLRDINMCO-UHFFFAOYSA-N
MW522.82 g/mol
LogP5.75
Rot. Bonds3

About 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one

2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (PubChem CID 3503287) has the molecular formula C23H13BrClN5OS and a molecular weight of 522.82 g/mol. Its IUPAC name is 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
PubChem CID3503287
Molecular FormulaC23H13BrClN5OS
Molecular Weight522.82 g/mol
Exact Mass520.97
IUPAC Name2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CSc2nc3ccc(Br)cc3c3nc4ccccc4n23)nc2ccc(Cl)cn12
InChIInChI=1S/C23H13BrClN5OS/c24-13-5-7-17-16(9-13)22-27-18-3-1-2-4-19(18)30(22)23(28-17)32-12-15-10-21(31)29-11-14(25)6-8-20(29)26-15/h1-11H,12H2
InChIKeyRBTFILLRDINMCO-UHFFFAOYSA-N
XLogP5.75
TPSA64.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.82
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-bromo-2-[[1-(2-phenylethyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16526344
2-[(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-propylquinazolin-4-one
CID 16535593
3-(4-bromophenyl)-2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4146311
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
CID 5097573
2-[(2-aminophenyl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 43248886
7-chloro-2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 60605241
7-chloro-2-[(1-methyltetrazol-5-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 18199846
7-bromo-2-[(2-thiophen-2-ylquinazolin-4-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 16507504
7-chloro-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 78814962
7-methyl-2-[[1-(4-methylphenyl)benzimidazol-2-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46814093
7-chloro-2-(methylsulfanylmethyl)pyrido[1,2-a]pyrimidin-4-one
CID 47263113
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one (CID 3503287) is 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is O=c1cc(CSc2nc3ccc(Br)cc3c3nc4ccccc4n23)nc2ccc(Cl)cn12.
What is the InChIKey of 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is RBTFILLRDINMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrClN5OS/c24-13-5-7-17-16(9-13)22-27-18-3-1-2-4-19(18)30(22)23(28-17)32-12-15-10-21(31)29-11-14(25)6-8-20(29)26-15/h1-11H,12H2.
What are the key properties of 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one?
2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 522.82 g/mol, XLogP of 5.75, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromobenzimidazolo[1,2-c]quinazolin-6-yl)sulfanylmethyl]-7-chloropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 3503287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).