4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile

C23H23N5O — CID 2767115

IUPAC4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)c1
InChIInChI=1S/C23H23N5O/c1-27-11-13-28(14-12-27)23-20(16-24)21(18-9-6-10-19(15-18)29-2)25-22(26-23)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3
InChIKeyBUMLQGZHXOSJCC-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.44
Rot. Bonds4

About 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile

4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile (PubChem CID 2767115) has the molecular formula C23H23N5O and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile
PubChem CID2767115
Molecular FormulaC23H23N5O
Molecular Weight385.47 g/mol
Exact Mass385.19
IUPAC Name4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)c1
InChIInChI=1S/C23H23N5O/c1-27-11-13-28(14-12-27)23-20(16-24)21(18-9-6-10-19(15-18)29-2)25-22(26-23)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3
InChIKeyBUMLQGZHXOSJCC-UHFFFAOYSA-N
XLogP3.44
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile (CID 2767115) is 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile is COc1cccc(-c2nc(-c3ccccc3)nc(N3CCN(C)CC3)c2C#N)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile?
The InChIKey is BUMLQGZHXOSJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O/c1-27-11-13-28(14-12-27)23-20(16-24)21(18-9-6-10-19(15-18)29-2)25-22(26-23)17-7-4-3-5-8-17/h3-10,15H,11-14H2,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile?
4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile has a molecular weight of 385.47 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 2767115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).