4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid

C17H16N6O3 — CID 10521927

IUPAC4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid
SMILESCc1c(CN(C=O)c2ccc(C(=O)O)cc2)cnc2nc(N)nc(N)c12
InChIInChI=1S/C17H16N6O3/c1-9-11(6-20-15-13(9)14(18)21-17(19)22-15)7-23(8-24)12-4-2-10(3-5-12)16(25)26/h2-6,8H,7H2,1H3,(H,25,26)(H4,18,19,20,21,22)
InChIKeyATJCCUDUCBXMFK-UHFFFAOYSA-N
MW352.35 g/mol
LogP1.36
Rot. Bonds5

About 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid

4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid (PubChem CID 10521927) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid.

Molecular Properties

Compound Name4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid
PubChem CID10521927
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid
SMILESCc1c(CN(C=O)c2ccc(C(=O)O)cc2)cnc2nc(N)nc(N)c12
InChIInChI=1S/C17H16N6O3/c1-9-11(6-20-15-13(9)14(18)21-17(19)22-15)7-23(8-24)12-4-2-10(3-5-12)16(25)26/h2-6,8H,7H2,1H3,(H,25,26)(H4,18,19,20,21,22)
InChIKeyATJCCUDUCBXMFK-UHFFFAOYSA-N
XLogP1.36
TPSA148.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid?
The IUPAC name of 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid (CID 10521927) is 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid.
What is the SMILES notation for 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid?
The canonical SMILES for 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid is Cc1c(CN(C=O)c2ccc(C(=O)O)cc2)cnc2nc(N)nc(N)c12.
What is the InChIKey of 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid?
The InChIKey is ATJCCUDUCBXMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O3/c1-9-11(6-20-15-13(9)14(18)21-17(19)22-15)7-23(8-24)12-4-2-10(3-5-12)16(25)26/h2-6,8H,7H2,1H3,(H,25,26)(H4,18,19,20,21,22).
What are the key properties of 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid?
4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid has a molecular weight of 352.35 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl-formylamino]benzoic acid is sourced from PubChem (CID 10521927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).