methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate

C25H28N4O3 — CID 58536936

IUPACmethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C25H28N4O3/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31)
InChIKeyNPLDVQUTPVSJDB-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.80
Rot. Bonds11

About methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate

methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate (PubChem CID 58536936) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate
PubChem CID58536936
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Namemethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C25H28N4O3/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31)
InChIKeyNPLDVQUTPVSJDB-UHFFFAOYSA-N
XLogP4.80
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
The IUPAC name of methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate (CID 58536936) is methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.
What is the InChIKey of methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
The InChIKey is NPLDVQUTPVSJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-32-23(30)16-10-2-3-11-17-26-24(31)20-18-27-25(28-19-20)29(21-12-6-4-7-13-21)22-14-8-5-9-15-22/h4-9,12-15,18-19H,2-3,10-11,16-17H2,1H3,(H,26,31).
What are the key properties of methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate has a molecular weight of 432.52 g/mol, XLogP of 4.80, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate is sourced from PubChem (CID 58536936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).