2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile

C19H15ClN4O — CID 71524791

IUPAC2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile
SMILESCCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C19H15ClN4O/c1-2-25-18-16(12-21)17(13-6-4-3-5-7-13)23-19(24-18)22-15-10-8-14(20)9-11-15/h3-11H,2H2,1H3,(H,22,23,24)
InChIKeyILKPWXLBUGISNA-UHFFFAOYSA-N
MW350.81 g/mol
LogP4.81
Rot. Bonds5

About 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile

2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile (PubChem CID 71524791) has the molecular formula C19H15ClN4O and a molecular weight of 350.81 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile
PubChem CID71524791
Molecular FormulaC19H15ClN4O
Molecular Weight350.81 g/mol
Exact Mass350.09
IUPAC Name2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile
SMILESCCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N
InChIInChI=1S/C19H15ClN4O/c1-2-25-18-16(12-21)17(13-6-4-3-5-7-13)23-19(24-18)22-15-10-8-14(20)9-11-15/h3-11H,2H2,1H3,(H,22,23,24)
InChIKeyILKPWXLBUGISNA-UHFFFAOYSA-N
XLogP4.81
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile (CID 71524791) is 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile is CCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccccc2)c1C#N.
What is the InChIKey of 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is ILKPWXLBUGISNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN4O/c1-2-25-18-16(12-21)17(13-6-4-3-5-7-13)23-19(24-18)22-15-10-8-14(20)9-11-15/h3-11H,2H2,1H3,(H,22,23,24).
What are the key properties of 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile?
2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 350.81 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloroanilino)-4-ethoxy-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71524791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).