(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

C22H21N3O3S — CID 8508962

IUPAC(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3cc(C)n(Cc4cccs4)c3C)nc12
InChIInChI=1S/C22H21N3O3S/c1-14-6-4-8-24-20(26)11-17(23-21(14)24)13-28-22(27)19-10-15(2)25(16(19)3)12-18-7-5-9-29-18/h4-11H,12-13H2,1-3H3
InChIKeyLFVVHNOPTSKXLO-UHFFFAOYSA-N
MW407.50 g/mol
LogP3.89
Rot. Bonds5

About (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate

(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (PubChem CID 8508962) has the molecular formula C22H21N3O3S and a molecular weight of 407.50 g/mol. Its IUPAC name is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
PubChem CID8508962
Molecular FormulaC22H21N3O3S
Molecular Weight407.50 g/mol
Exact Mass407.13
IUPAC Name(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
SMILESCc1cccn2c(=O)cc(COC(=O)c3cc(C)n(Cc4cccs4)c3C)nc12
InChIInChI=1S/C22H21N3O3S/c1-14-6-4-8-24-20(26)11-17(23-21(14)24)13-28-22(27)19-10-15(2)25(16(19)3)12-18-7-5-9-29-18/h4-11H,12-13H2,1-3H3
InChIKeyLFVVHNOPTSKXLO-UHFFFAOYSA-N
XLogP3.89
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(thiophen-2-ylmethyl)urea
CID 47028535
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-hydroxy-5-methylbenzoate
CID 46805251
1-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-3-(2-thiophen-2-ylethyl)urea
CID 47028534
[2-(2-methylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508587
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 55734503
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[[2-(thiophene-2-carbonylamino)acetyl]amino]acetate
CID 9066287
(2S)-2-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methoxy]propanoic acid
CID 104876351
[2-(2-acetylanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508755
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[methyl(phenyl)sulfamoyl]benzoate
CID 43023323
(2-oxo-2-piperidin-1-ylethyl) 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 55378821
[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 30292311
[2-(2-fluoroanilino)-2-oxoethyl] 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate
CID 8508682

Frequently Asked Questions

What is the IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The IUPAC name of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate (CID 8508962) is (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate.
What is the SMILES notation for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The canonical SMILES for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is Cc1cccn2c(=O)cc(COC(=O)c3cc(C)n(Cc4cccs4)c3C)nc12.
What is the InChIKey of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
The InChIKey is LFVVHNOPTSKXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3S/c1-14-6-4-8-24-20(26)11-17(23-21(14)24)13-28-22(27)19-10-15(2)25(16(19)3)12-18-7-5-9-29-18/h4-11H,12-13H2,1-3H3.
What are the key properties of (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate?
(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate has a molecular weight of 407.50 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 8508962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).