(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate

C17H13ClN2O3S — CID 18203514

IUPAC(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-5-2-11(3-6-14)17(22)23-10-13-8-16(21)20-9-12(18)4-7-15(20)19-13/h2-9H,10H2,1H3
InChIKeyPDAFCZTZVFRKRY-UHFFFAOYSA-N
MW360.82 g/mol
LogP3.43
Rot. Bonds4

About (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate (PubChem CID 18203514) has the molecular formula C17H13ClN2O3S and a molecular weight of 360.82 g/mol. Its IUPAC name is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
PubChem CID18203514
Molecular FormulaC17H13ClN2O3S
Molecular Weight360.82 g/mol
Exact Mass360.03
IUPAC Name(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C17H13ClN2O3S/c1-24-14-5-2-11(3-6-14)17(22)23-10-13-8-16(21)20-9-12(18)4-7-15(20)19-13/h2-9H,10H2,1H3
InChIKeyPDAFCZTZVFRKRY-UHFFFAOYSA-N
XLogP3.43
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chlorobenzoate
CID 18199886
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-ethoxybenzoate
CID 18199867
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methylsulfanylbenzoate
CID 18199830
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-fluorobenzoate
CID 18199866
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(azepan-1-ylsulfonyl)benzoate
CID 43032422
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(difluoromethylsulfanyl)benzoate
CID 51328245
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 46827729
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-amino-3-chlorobenzoate
CID 18102747
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methoxybenzoate
CID 18203381
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 166333315
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1H-indole-2-carboxylate
CID 46610857

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate?
The IUPAC name of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate (CID 18203514) is (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate.
What is the SMILES notation for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate?
The canonical SMILES for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1.
What is the InChIKey of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate?
The InChIKey is PDAFCZTZVFRKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O3S/c1-24-14-5-2-11(3-6-14)17(22)23-10-13-8-16(21)20-9-12(18)4-7-15(20)19-13/h2-9H,10H2,1H3.
What are the key properties of (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate?
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate has a molecular weight of 360.82 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 18203514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).