3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

C22H22N2O3 — CID 56609004

IUPAC3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCCc1c(C=Cc2ccc(C)cc2)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C22H22N2O3/c1-3-4-5-18-19(12-10-16-8-6-15(2)7-9-16)23-20-13-11-17(22(26)27)14-24(20)21(18)25/h6-14H,3-5H2,1-2H3,(H,26,27)
InChIKeyOSDALDSPEUNOKD-UHFFFAOYSA-N
MW362.43 g/mol
LogP4.21
Rot. Bonds6

About 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid

3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (PubChem CID 56609004) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.

Molecular Properties

Compound Name3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
PubChem CID56609004
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid
SMILESCCCCc1c(C=Cc2ccc(C)cc2)nc2ccc(C(=O)O)cn2c1=O
InChIInChI=1S/C22H22N2O3/c1-3-4-5-18-19(12-10-16-8-6-15(2)7-9-16)23-20-13-11-17(22(26)27)14-24(20)21(18)25/h6-14H,3-5H2,1-2H3,(H,26,27)
InChIKeyOSDALDSPEUNOKD-UHFFFAOYSA-N
XLogP4.21
TPSA71.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The IUPAC name of 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid (CID 56609004) is 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid.
What is the SMILES notation for 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The canonical SMILES for 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is CCCCc1c(C=Cc2ccc(C)cc2)nc2ccc(C(=O)O)cn2c1=O.
What is the InChIKey of 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
The InChIKey is OSDALDSPEUNOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-4-5-18-19(12-10-16-8-6-15(2)7-9-16)23-20-13-11-17(22(26)27)14-24(20)21(18)25/h6-14H,3-5H2,1-2H3,(H,26,27).
What are the key properties of 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid?
3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-[2-(4-methylphenyl)ethenyl]-4-oxopyrido[1,2-a]pyrimidine-7-carboxylic acid is sourced from PubChem (CID 56609004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).