4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid

C23H19N5O3 — CID 68912338

IUPAC4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid
SMILESNc1nc(-c2ccccc2)c2nc(-c3cccc(NC(=O)CCC(=O)O)c3)ccc2n1
InChIInChI=1S/C23H19N5O3/c24-23-27-18-10-9-17(26-22(18)21(28-23)14-5-2-1-3-6-14)15-7-4-8-16(13-15)25-19(29)11-12-20(30)31/h1-10,13H,11-12H2,(H,25,29)(H,30,31)(H2,24,27,28)
InChIKeyHIMORMQOILDJII-UHFFFAOYSA-N
MW413.44 g/mol
LogP3.74
Rot. Bonds6

About 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid

4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid (PubChem CID 68912338) has the molecular formula C23H19N5O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid
PubChem CID68912338
Molecular FormulaC23H19N5O3
Molecular Weight413.44 g/mol
Exact Mass413.15
IUPAC Name4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid
SMILESNc1nc(-c2ccccc2)c2nc(-c3cccc(NC(=O)CCC(=O)O)c3)ccc2n1
InChIInChI=1S/C23H19N5O3/c24-23-27-18-10-9-17(26-22(18)21(28-23)14-5-2-1-3-6-14)15-7-4-8-16(13-15)25-19(29)11-12-20(30)31/h1-10,13H,11-12H2,(H,25,29)(H,30,31)(H2,24,27,28)
InChIKeyHIMORMQOILDJII-UHFFFAOYSA-N
XLogP3.74
TPSA131.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)-N,N-dimethylbenzamide
CID 68913326
tert-butyl 3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)benzoate
CID 68910825
3-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)benzamide
CID 68915324
N-[4-(2-amino-4-benzylpyrido[3,2-d]pyrimidin-6-yl)phenyl]-4-oxobutanamide
CID 87622044
4-[3-(1H-imidazol-2-yl)anilino]-4-oxobutanoic acid
CID 110471079
2-phenyl-N-(3-quinolin-2-ylphenyl)acetamide
CID 46376277
6-(6-chloro-5-methyl-3-pyridinyl)-4-phenylpyrido[3,2-d]pyrimidin-2-amine
CID 87621094
4-[4-[2-amino-4-(N-bromoanilino)quinazolin-6-yl]anilino]-4-oxobutanoic acid
CID 87656500
4-(3-acetamidoanilino)-4-oxobutanoic acid
CID 825460
N-[3-(6-propan-2-ylquinolin-2-yl)phenyl]butanamide
CID 46376288
4-[3-(aminomethyl)anilino]-4-oxobutanoic acid
CID 110481799
N-[3-(2-amino-4-ethoxypteridin-6-yl)phenyl]-4-oxobutanamide
CID 24794545

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid?
The IUPAC name of 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid (CID 68912338) is 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid?
The canonical SMILES for 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid is Nc1nc(-c2ccccc2)c2nc(-c3cccc(NC(=O)CCC(=O)O)c3)ccc2n1.
What is the InChIKey of 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid?
The InChIKey is HIMORMQOILDJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3/c24-23-27-18-10-9-17(26-22(18)21(28-23)14-5-2-1-3-6-14)15-7-4-8-16(13-15)25-19(29)11-12-20(30)31/h1-10,13H,11-12H2,(H,25,29)(H,30,31)(H2,24,27,28).
What are the key properties of 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid?
4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid has a molecular weight of 413.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-amino-4-phenylpyrido[3,2-d]pyrimidin-6-yl)anilino]-4-oxobutanoic acid is sourced from PubChem (CID 68912338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).