4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid

C21H17N3O4 — CID 1204961

IUPAC4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3ccc(C(=O)O)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H17N3O4/c1-22-16-12-24(15-10-8-14(9-11-15)20(26)27)18(13-6-4-3-5-7-13)17(16)19(25)23(2)21(22)28/h3-12H,1-2H3,(H,26,27)
InChIKeyPAZKCZNOGJMQJS-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.39
Rot. Bonds3

About 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid

4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid (PubChem CID 1204961) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid
PubChem CID1204961
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid
SMILESCn1c(=O)c2c(-c3ccccc3)n(-c3ccc(C(=O)O)cc3)cc2n(C)c1=O
InChIInChI=1S/C21H17N3O4/c1-22-16-12-24(15-10-8-14(9-11-15)20(26)27)18(13-6-4-3-5-7-13)17(16)19(25)23(2)21(22)28/h3-12H,1-2H3,(H,26,27)
InChIKeyPAZKCZNOGJMQJS-UHFFFAOYSA-N
XLogP2.39
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
The IUPAC name of 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid (CID 1204961) is 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid.
What is the SMILES notation for 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
The canonical SMILES for 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid is Cn1c(=O)c2c(-c3ccccc3)n(-c3ccc(C(=O)O)cc3)cc2n(C)c1=O.
What is the InChIKey of 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
The InChIKey is PAZKCZNOGJMQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-22-16-12-24(15-10-8-14(9-11-15)20(26)27)18(13-6-4-3-5-7-13)17(16)19(25)23(2)21(22)28/h3-12H,1-2H3,(H,26,27).
What are the key properties of 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid?
4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,4-dioxo-5-phenylpyrrolo[3,4-d]pyrimidin-6-yl)benzoic acid is sourced from PubChem (CID 1204961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).