2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid

C18H20N2O3S — CID 29132378

IUPAC2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid
SMILESCc1nc2n(c(=O)c1CCSc1ccccc1C(=O)O)CCCC2
InChIInChI=1S/C18H20N2O3S/c1-12-13(17(21)20-10-5-4-8-16(20)19-12)9-11-24-15-7-3-2-6-14(15)18(22)23/h2-3,6-7H,4-5,8-11H2,1H3,(H,22,23)
InChIKeyMAGHZBVQFVYYKI-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.92
Rot. Bonds5

About 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid

2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid (PubChem CID 29132378) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid
PubChem CID29132378
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid
SMILESCc1nc2n(c(=O)c1CCSc1ccccc1C(=O)O)CCCC2
InChIInChI=1S/C18H20N2O3S/c1-12-13(17(21)20-10-5-4-8-16(20)19-12)9-11-24-15-7-3-2-6-14(15)18(22)23/h2-3,6-7H,4-5,8-11H2,1H3,(H,22,23)
InChIKeyMAGHZBVQFVYYKI-UHFFFAOYSA-N
XLogP2.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-ethoxyethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 155820063
3-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 15057460
3-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 50943497
2-methyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 71096716
3-methyl-2-(2-phenylethyl)-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 139716711
3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 50943495
3-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 50943496
4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid;bis(3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one)
CID 66574554
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanylmethyl)benzoic acid
CID 43415521
4-methyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylsulfanyl)benzoic acid
CID 62703123
2-hydroxy-3-phenylsulfanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 136680481
2-(5-methyl-2-oxo-1,4,8-triazatricyclo[7.4.0.03,7]trideca-3(7),5,8-trien-4-yl)-N-(3-phenylpropyl)acetamide
CID 91908685

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid?
The IUPAC name of 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid (CID 29132378) is 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid?
The canonical SMILES for 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid is Cc1nc2n(c(=O)c1CCSc1ccccc1C(=O)O)CCCC2.
What is the InChIKey of 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid?
The InChIKey is MAGHZBVQFVYYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-12-13(17(21)20-10-5-4-8-16(20)19-12)9-11-24-15-7-3-2-6-14(15)18(22)23/h2-3,6-7H,4-5,8-11H2,1H3,(H,22,23).
What are the key properties of 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid?
2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid has a molecular weight of 344.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-3-yl)ethylsulfanyl]benzoic acid is sourced from PubChem (CID 29132378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).