(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

C25H21N3O5S — CID 55405128

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cc(=O)n3ccccc3n2)c1
InChIInChI=1S/C25H21N3O5S/c1-32-19-8-6-7-17(13-19)27-23(29)16-34-21-10-3-2-9-20(21)25(31)33-15-18-14-24(30)28-12-5-4-11-22(28)26-18/h2-14H,15-16H2,1H3,(H,27,29)
InChIKeyYYBCJUDBKNFJAY-UHFFFAOYSA-N
MW475.53 g/mol
LogP3.79
Rot. Bonds8

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 55405128) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID55405128
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCOc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cc(=O)n3ccccc3n2)c1
InChIInChI=1S/C25H21N3O5S/c1-32-19-8-6-7-17(13-19)27-23(29)16-34-21-10-3-2-9-20(21)25(31)33-15-18-14-24(30)28-12-5-4-11-22(28)26-18/h2-14H,15-16H2,1H3,(H,27,29)
InChIKeyYYBCJUDBKNFJAY-UHFFFAOYSA-N
XLogP3.79
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 43033356
N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 22580428
methyl 2-[[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]carbamoylamino]benzoate
CID 46355905
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42104493
(1-amino-1-oxopropan-2-yl) 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate
CID 42898886
2-(2-methylphenoxy)-N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 50802127
[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
1-(2-methoxyphenyl)-3-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]urea
CID 46355912
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[(2-phenylacetyl)amino]benzoate
CID 55404463
2-(4-methylphenoxy)-N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]acetamide
CID 50802130
N-[3-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]phenyl]-3-phenylpropanamide
CID 50802173
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzoylbenzoate
CID 17424407

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate (CID 55405128) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is COc1cccc(NC(=O)CSc2ccccc2C(=O)OCc2cc(=O)n3ccccc3n2)c1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is YYBCJUDBKNFJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c1-32-19-8-6-7-17(13-19)27-23(29)16-34-21-10-3-2-9-20(21)25(31)33-15-18-14-24(30)28-12-5-4-11-22(28)26-18/h2-14H,15-16H2,1H3,(H,27,29).
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 475.53 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 55405128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).