(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate

C23H23N3O3S — CID 8728445

IUPAC(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc2nc(COC(=O)c3c(-n4c(C)ccc4C)sc(C)c3C)cc(=O)n2c1
InChIInChI=1S/C23H23N3O3S/c1-13-6-9-19-24-18(10-20(27)25(19)11-13)12-29-23(28)21-16(4)17(5)30-22(21)26-14(2)7-8-15(26)3/h6-11H,12H2,1-5H3
InChIKeyZVWXQTDFMAMWQO-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.45
Rot. Bonds4

About (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate (PubChem CID 8728445) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
PubChem CID8728445
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate
SMILESCc1ccc2nc(COC(=O)c3c(-n4c(C)ccc4C)sc(C)c3C)cc(=O)n2c1
InChIInChI=1S/C23H23N3O3S/c1-13-6-9-19-24-18(10-20(27)25(19)11-13)12-29-23(28)21-16(4)17(5)30-22(21)26-14(2)7-8-15(26)3/h6-11H,12H2,1-5H3
InChIKeyZVWXQTDFMAMWQO-UHFFFAOYSA-N
XLogP4.45
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878188
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4,5-dibromothiophene-2-carboxylate
CID 46814586
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-aminobenzoate
CID 7494667
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-ethoxy-4-propoxybenzoate
CID 7680739
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-(methoxymethyl)benzoate
CID 7680253
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dichlorobenzoate
CID 7679283
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7679547
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl pyridine-2-carboxylate
CID 7678760
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706669
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7545780
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methoxy-5-sulfamoylbenzoate
CID 7550566
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,4-difluorobenzoate
CID 7542386

Frequently Asked Questions

What is the IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate (CID 8728445) is (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate is Cc1ccc2nc(COC(=O)c3c(-n4c(C)ccc4C)sc(C)c3C)cc(=O)n2c1.
What is the InChIKey of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is ZVWXQTDFMAMWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-13-6-9-19-24-18(10-20(27)25(19)11-13)12-29-23(28)21-16(4)17(5)30-22(21)26-14(2)7-8-15(26)3/h6-11H,12H2,1-5H3.
What are the key properties of (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate?
(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 421.52 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2,5-dimethylpyrrol-1-yl)-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 8728445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).