4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile

C28H25N5O4 — CID 68796093

IUPAC4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(=O)c3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C28H25N5O4/c1-17-9-11-18(12-10-17)25(34)21-7-5-6-8-22(21)32-27-19(15-29)16-30-28(33-27)31-20-13-23(35-2)26(37-4)24(14-20)36-3/h5-14,16H,1-4H3,(H2,30,31,32,33)
InChIKeyTZNMFMQKKIZUGH-UHFFFAOYSA-N
MW495.54 g/mol
LogP5.40
Rot. Bonds9

About 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile

4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile (PubChem CID 68796093) has the molecular formula C28H25N5O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
PubChem CID68796093
Molecular FormulaC28H25N5O4
Molecular Weight495.54 g/mol
Exact Mass495.19
IUPAC Name4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile
SMILESCOc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(=O)c3ccc(C)cc3)n2)cc(OC)c1OC
InChIInChI=1S/C28H25N5O4/c1-17-9-11-18(12-10-17)25(34)21-7-5-6-8-22(21)32-27-19(15-29)16-30-28(33-27)31-20-13-23(35-2)26(37-4)24(14-20)36-3/h5-14,16H,1-4H3,(H2,30,31,32,33)
InChIKeyTZNMFMQKKIZUGH-UHFFFAOYSA-N
XLogP5.40
TPSA118.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.54
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile (CID 68796093) is 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile is COc1cc(Nc2ncc(C#N)c(Nc3ccccc3C(=O)c3ccc(C)cc3)n2)cc(OC)c1OC.
What is the InChIKey of 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile?
The InChIKey is TZNMFMQKKIZUGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O4/c1-17-9-11-18(12-10-17)25(34)21-7-5-6-8-22(21)32-27-19(15-29)16-30-28(33-27)31-20-13-23(35-2)26(37-4)24(14-20)36-3/h5-14,16H,1-4H3,(H2,30,31,32,33).
What are the key properties of 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile?
4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile has a molecular weight of 495.54 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylbenzoyl)anilino]-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 68796093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).