3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid

C18H18N4O3 — CID 170872735

IUPAC3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(Nc2nc3ccccn3c(=O)c2C(N)CC(=O)O)cc1
InChIInChI=1S/C18H18N4O3/c1-11-5-7-12(8-6-11)20-17-16(13(19)10-15(23)24)18(25)22-9-3-2-4-14(22)21-17/h2-9,13,20H,10,19H2,1H3,(H,23,24)
InChIKeyODXIJWIDNUWVHQ-UHFFFAOYSA-N
MW338.37 g/mol
LogP2.22
Rot. Bonds5

About 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid

3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid (PubChem CID 170872735) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid
PubChem CID170872735
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid
SMILESCc1ccc(Nc2nc3ccccn3c(=O)c2C(N)CC(=O)O)cc1
InChIInChI=1S/C18H18N4O3/c1-11-5-7-12(8-6-11)20-17-16(13(19)10-15(23)24)18(25)22-9-3-2-4-14(22)21-17/h2-9,13,20H,10,19H2,1H3,(H,23,24)
InChIKeyODXIJWIDNUWVHQ-UHFFFAOYSA-N
XLogP2.22
TPSA109.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-anilino-3-(methoxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 71203112
4-[5-[[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoic acid
CID 72654889
2-(3-chloro-5-methylanilino)-3-(hydroxymethyl)pyrido[1,2-a]pyrimidin-4-one
CID 90290457
2-[(4-methylphenyl)methylamino]imidazo[1,2-a]pyridine-3-carboxylic acid
CID 61357955
2-[(4-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671462
1-(4-methylphenyl)-3-(2-phenylimidazo[1,2-a]pyridin-3-yl)urea
CID 4825752
3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid
CID 116993787
3-amino-3-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)propanoic acid
CID 83841113
[4-(2-butyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)phenyl]carbamic acid
CID 68854322
methyl 2-amino-3-[2-(4-methylphenyl)imidazo[1,2-a]pyridin-3-yl]propanoate
CID 170884111
2-methyl-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122297709
methyl (3R)-3-(2-fluorophenyl)-3-(2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 136676762

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid?
The IUPAC name of 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid (CID 170872735) is 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid.
What is the SMILES notation for 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid?
The canonical SMILES for 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid is Cc1ccc(Nc2nc3ccccn3c(=O)c2C(N)CC(=O)O)cc1.
What is the InChIKey of 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid?
The InChIKey is ODXIJWIDNUWVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-11-5-7-12(8-6-11)20-17-16(13(19)10-15(23)24)18(25)22-9-3-2-4-14(22)21-17/h2-9,13,20H,10,19H2,1H3,(H,23,24).
What are the key properties of 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid?
3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid has a molecular weight of 338.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[2-(4-methylanilino)-4-oxopyrido[1,2-a]pyrimidin-3-yl]propanoic acid is sourced from PubChem (CID 170872735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).