3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid

C24H24N4O3 — CID 129198033

IUPAC3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCCNc1nc(-c2ccc(C#N)cc2)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24N4O3/c1-2-3-4-12-26-24-27-21(19-10-8-17(15-25)9-11-19)14-22(29)28(24)16-18-6-5-7-20(13-18)23(30)31/h5-11,13-14H,2-4,12,16H2,1H3,(H,26,27)(H,30,31)
InChIKeyHLRIDHRBLRONHK-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.13
Rot. Bonds9

About 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid

3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid (PubChem CID 129198033) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid
PubChem CID129198033
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid
SMILESCCCCCNc1nc(-c2ccc(C#N)cc2)cc(=O)n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C24H24N4O3/c1-2-3-4-12-26-24-27-21(19-10-8-17(15-25)9-11-19)14-22(29)28(24)16-18-6-5-7-20(13-18)23(30)31/h5-11,13-14H,2-4,12,16H2,1H3,(H,26,27)(H,30,31)
InChIKeyHLRIDHRBLRONHK-UHFFFAOYSA-N
XLogP4.13
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid (CID 129198033) is 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid is CCCCCNc1nc(-c2ccc(C#N)cc2)cc(=O)n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid?
The InChIKey is HLRIDHRBLRONHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-2-3-4-12-26-24-27-21(19-10-8-17(15-25)9-11-19)14-22(29)28(24)16-18-6-5-7-20(13-18)23(30)31/h5-11,13-14H,2-4,12,16H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid?
3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid has a molecular weight of 416.48 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-cyanophenyl)-6-oxo-2-(pentylamino)pyrimidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 129198033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).