2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile

C19H14Cl2N4O — CID 71524790

IUPAC2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
SMILESCCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H14Cl2N4O/c1-2-26-18-16(11-22)17(12-3-5-13(20)6-4-12)24-19(25-18)23-15-9-7-14(21)8-10-15/h3-10H,2H2,1H3,(H,23,24,25)
InChIKeyUNPRSHMFUVVKGR-UHFFFAOYSA-N
MW385.25 g/mol
LogP5.46
Rot. Bonds5

About 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile

2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile (PubChem CID 71524790) has the molecular formula C19H14Cl2N4O and a molecular weight of 385.25 g/mol. Its IUPAC name is 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
PubChem CID71524790
Molecular FormulaC19H14Cl2N4O
Molecular Weight385.25 g/mol
Exact Mass384.05
IUPAC Name2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile
SMILESCCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N
InChIInChI=1S/C19H14Cl2N4O/c1-2-26-18-16(11-22)17(12-3-5-13(20)6-4-12)24-19(25-18)23-15-9-7-14(21)8-10-15/h3-10H,2H2,1H3,(H,23,24,25)
InChIKeyUNPRSHMFUVVKGR-UHFFFAOYSA-N
XLogP5.46
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.25
LogP ≤ 55.46
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-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile (CID 71524790) is 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile is CCOc1nc(Nc2ccc(Cl)cc2)nc(-c2ccc(Cl)cc2)c1C#N.
What is the InChIKey of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
The InChIKey is UNPRSHMFUVVKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N4O/c1-2-26-18-16(11-22)17(12-3-5-13(20)6-4-12)24-19(25-18)23-15-9-7-14(21)8-10-15/h3-10H,2H2,1H3,(H,23,24,25).
What are the key properties of 2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile?
2-(4-chloroanilino)-4-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile has a molecular weight of 385.25 g/mol, XLogP of 5.46, 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-(4-chlorophenyl)-6-ethoxypyrimidine-5-carbonitrile is sourced from PubChem (CID 71524790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).