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

C26H30N4O3 — CID 146612673

IUPACethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C26H30N4O3/c1-2-33-24(31)17-11-3-4-12-18-27-25(32)21-19-28-26(29-20-21)30(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-10,13-16,19-20H,2-4,11-12,17-18H2,1H3,(H,27,32)
InChIKeyUIWHQPSIBHCRMO-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.19
Rot. Bonds12

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

ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate (PubChem CID 146612673) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate
PubChem CID146612673
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Nameethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1
InChIInChI=1S/C26H30N4O3/c1-2-33-24(31)17-11-3-4-12-18-27-25(32)21-19-28-26(29-20-21)30(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-10,13-16,19-20H,2-4,11-12,17-18H2,1H3,(H,27,32)
InChIKeyUIWHQPSIBHCRMO-UHFFFAOYSA-N
XLogP5.19
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.19
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 ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate (CID 146612673) is ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate is CCOC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1.
What is the InChIKey of ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
The InChIKey is UIWHQPSIBHCRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-2-33-24(31)17-11-3-4-12-18-27-25(32)21-19-28-26(29-20-21)30(22-13-7-5-8-14-22)23-15-9-6-10-16-23/h5-10,13-16,19-20H,2-4,11-12,17-18H2,1H3,(H,27,32).
What are the key properties of ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate?
ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate has a molecular weight of 446.55 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[2-(N-phenylanilino)pyrimidine-5-carbonyl]amino]heptanoate is sourced from PubChem (CID 146612673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).