3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid

C18H17ClN4O5 — CID 170872709

IUPAC3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid
SMILESCn1c(=O)c2c(Cl)c(C(N)CC(=O)O)c(=O)n(-c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C18H17ClN4O5/c1-21-15-13(16(26)22(2)18(21)28)14(19)12(10(20)8-11(24)25)17(27)23(15)9-6-4-3-5-7-9/h3-7,10H,8,20H2,1-2H3,(H,24,25)
InChIKeyMLHCBMKMVQJYRV-UHFFFAOYSA-N
MW404.81 g/mol
LogP0.52
Rot. Bonds4

About 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid

3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid (PubChem CID 170872709) has the molecular formula C18H17ClN4O5 and a molecular weight of 404.81 g/mol. Its IUPAC name is 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid
PubChem CID170872709
Molecular FormulaC18H17ClN4O5
Molecular Weight404.81 g/mol
Exact Mass404.09
IUPAC Name3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid
SMILESCn1c(=O)c2c(Cl)c(C(N)CC(=O)O)c(=O)n(-c3ccccc3)c2n(C)c1=O
InChIInChI=1S/C18H17ClN4O5/c1-21-15-13(16(26)22(2)18(21)28)14(19)12(10(20)8-11(24)25)17(27)23(15)9-6-4-3-5-7-9/h3-7,10H,8,20H2,1-2H3,(H,24,25)
InChIKeyMLHCBMKMVQJYRV-UHFFFAOYSA-N
XLogP0.52
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,3-dimethyl-5-morpholin-4-yl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 2786001
6-hydroxy-11,13-dimethyl-5,9-diphenyl-3-oxa-9,11,13-triazatricyclo[8.4.0.02,7]tetradeca-1(10),2(7),5-triene-4,8,12,14-tetrone
CID 54705844
3-amino-3-(1,3-dimethyl-2-oxobenzimidazol-4-yl)propanoic acid
CID 117375732
7-amino-3-methyl-1-phenyl-8H-pyrido[2,3-d]pyrimidine-2,4,5-trione
CID 14616443
6-[(4-fluorophenyl)iminomethyl]-5-hydroxy-1,3-dimethyl-8-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 135454264
4,6,14-trimethyl-8-phenyl-4,6,8,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2(7),11,13,15,17-hexaene-3,5,9-trione
CID 2785878
6-chloro-3-methyl-1-phenylpyrimidine-2,4-dione
CID 15046223
3-amino-3-(1-chloro-2-methylindolizin-3-yl)propanoic acid
CID 116993787
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
(3S)-3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 79003053
3-amino-3-(2,6-dimethylphenyl)propanoic acid
CID 53441887
3-amino-3-[3-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]propanoic acid
CID 117412461

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid?
The IUPAC name of 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid (CID 170872709) is 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid.
What is the SMILES notation for 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid?
The canonical SMILES for 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid is Cn1c(=O)c2c(Cl)c(C(N)CC(=O)O)c(=O)n(-c3ccccc3)c2n(C)c1=O.
What is the InChIKey of 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid?
The InChIKey is MLHCBMKMVQJYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5/c1-21-15-13(16(26)22(2)18(21)28)14(19)12(10(20)8-11(24)25)17(27)23(15)9-6-4-3-5-7-9/h3-7,10H,8,20H2,1-2H3,(H,24,25).
What are the key properties of 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid?
3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid has a molecular weight of 404.81 g/mol, XLogP of 0.52, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(5-chloro-1,3-dimethyl-2,4,7-trioxo-8-phenylpyrido[2,3-d]pyrimidin-6-yl)propanoic acid is sourced from PubChem (CID 170872709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).