4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid

C17H17N3O3 — CID 75030916

IUPAC4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid
SMILESCC1CCC(=CNc2ccc(C(=O)O)cc2)c2nccc(=O)n21
InChIInChI=1S/C17H17N3O3/c1-11-2-3-13(16-18-9-8-15(21)20(11)16)10-19-14-6-4-12(5-7-14)17(22)23/h4-11,19H,2-3H2,1H3,(H,22,23)
InChIKeyNGADPJZQNRKCMQ-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.75
Rot. Bonds3

About 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid

4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid (PubChem CID 75030916) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid
PubChem CID75030916
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid
SMILESCC1CCC(=CNc2ccc(C(=O)O)cc2)c2nccc(=O)n21
InChIInChI=1S/C17H17N3O3/c1-11-2-3-13(16-18-9-8-15(21)20(11)16)10-19-14-6-4-12(5-7-14)17(22)23/h4-11,19H,2-3H2,1H3,(H,22,23)
InChIKeyNGADPJZQNRKCMQ-UHFFFAOYSA-N
XLogP2.75
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid?
The IUPAC name of 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid (CID 75030916) is 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid is CC1CCC(=CNc2ccc(C(=O)O)cc2)c2nccc(=O)n21.
What is the InChIKey of 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid?
The InChIKey is NGADPJZQNRKCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-2-3-13(16-18-9-8-15(21)20(11)16)10-19-14-6-4-12(5-7-14)17(22)23/h4-11,19H,2-3H2,1H3,(H,22,23).
What are the key properties of 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid?
4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methylamino]benzoic acid is sourced from PubChem (CID 75030916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).