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

C26H30N4O3 — CID 53486755

IUPACmethyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2C)nc1
InChIInChI=1S/C26H30N4O3/c1-20-12-9-10-15-23(20)30(22-13-6-5-7-14-22)26-28-18-21(19-29-26)25(32)27-17-11-4-3-8-16-24(31)33-2/h5-7,9-10,12-15,18-19H,3-4,8,11,16-17H2,1-2H3,(H,27,32)
InChIKeyUZZCITJVEIKHLL-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.11
Rot. Bonds11

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

methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (PubChem CID 53486755) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
PubChem CID53486755
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Namemethyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2C)nc1
InChIInChI=1S/C26H30N4O3/c1-20-12-9-10-15-23(20)30(22-13-6-5-7-14-22)26-28-18-21(19-29-26)25(32)27-17-11-4-3-8-16-24(31)33-2/h5-7,9-10,12-15,18-19H,3-4,8,11,16-17H2,1-2H3,(H,27,32)
InChIKeyUZZCITJVEIKHLL-UHFFFAOYSA-N
XLogP5.11
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.11
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-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The IUPAC name of methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate (CID 53486755) is methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate.
What is the SMILES notation for methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The canonical SMILES for methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is COC(=O)CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2C)nc1.
What is the InChIKey of methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
The InChIKey is UZZCITJVEIKHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-20-12-9-10-15-23(20)30(22-13-6-5-7-14-22)26-28-18-21(19-29-26)25(32)27-17-11-4-3-8-16-24(31)33-2/h5-7,9-10,12-15,18-19H,3-4,8,11,16-17H2,1-2H3,(H,27,32).
What are the key properties of methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate?
methyl 7-[[2-(N-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate has a molecular weight of 446.55 g/mol, XLogP of 5.11, 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-(2-methylphenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate is sourced from PubChem (CID 53486755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).