7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid

C24H26N4O3 — CID 67323500

IUPAC7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C24H26N4O3/c29-22(30)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18H,1-2,9-10,15-16H2,(H,25,31)(H,29,30)
InChIKeyQQEKYJQTJYWXBV-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.71
Rot. Bonds11

About 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid

7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid (PubChem CID 67323500) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid
PubChem CID67323500
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid
SMILESO=C(O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C24H26N4O3/c29-22(30)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18H,1-2,9-10,15-16H2,(H,25,31)(H,29,30)
InChIKeyQQEKYJQTJYWXBV-UHFFFAOYSA-N
XLogP4.71
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
The IUPAC name of 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid (CID 67323500) is 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
The canonical SMILES for 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid is O=C(O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.
What is the InChIKey of 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
The InChIKey is QQEKYJQTJYWXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c29-22(30)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)28(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18H,1-2,9-10,15-16H2,(H,25,31)(H,29,30).
What are the key properties of 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid?
7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid has a molecular weight of 418.50 g/mol, XLogP of 4.71, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoic acid is sourced from PubChem (CID 67323500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).