2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile

C24H18N4O — CID 166626097

IUPAC2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C24H18N4O/c1-29-20-14-8-11-18(15-20)23-21(16-25)22(17-9-4-2-5-10-17)27-24(28-23)26-19-12-6-3-7-13-19/h2-15H,1H3,(H,26,27,28)
InChIKeyHVKSQMNCIJCXTN-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.43
Rot. Bonds5

About 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile

2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile (PubChem CID 166626097) has the molecular formula C24H18N4O and a molecular weight of 378.44 g/mol. Its IUPAC name is 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile
PubChem CID166626097
Molecular FormulaC24H18N4O
Molecular Weight378.44 g/mol
Exact Mass378.15
IUPAC Name2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C24H18N4O/c1-29-20-14-8-11-18(15-20)23-21(16-25)22(17-9-4-2-5-10-17)27-24(28-23)26-19-12-6-3-7-13-19/h2-15H,1H3,(H,26,27,28)
InChIKeyHVKSQMNCIJCXTN-UHFFFAOYSA-N
XLogP5.43
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile (CID 166626097) is 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile is COc1cccc(-c2nc(Nc3ccccc3)nc(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is HVKSQMNCIJCXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O/c1-29-20-14-8-11-18(15-20)23-21(16-25)22(17-9-4-2-5-10-17)27-24(28-23)26-19-12-6-3-7-13-19/h2-15H,1H3,(H,26,27,28).
What are the key properties of 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile?
2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 378.44 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-4-(3-methoxyphenyl)-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 166626097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).