4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile

C22H22N6O — CID 3379226

IUPAC4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIInChI=1S/C22H22N6O/c1-27-11-13-28(14-12-27)22-18(15-23)20(16-6-8-17(29-2)9-7-16)25-21(26-22)19-5-3-4-10-24-19/h3-10H,11-14H2,1-2H3
InChIKeyBMVGETFWWDUOJM-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.84
Rot. Bonds4

About 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile

4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile (PubChem CID 3379226) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile
PubChem CID3379226
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIInChI=1S/C22H22N6O/c1-27-11-13-28(14-12-27)22-18(15-23)20(16-6-8-17(29-2)9-7-16)25-21(26-22)19-5-3-4-10-24-19/h3-10H,11-14H2,1-2H3
InChIKeyBMVGETFWWDUOJM-UHFFFAOYSA-N
XLogP2.84
TPSA78.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile (CID 3379226) is 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile is COc1ccc(-c2nc(-c3ccccn3)nc(N3CCN(C)CC3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile?
The InChIKey is BMVGETFWWDUOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-27-11-13-28(14-12-27)22-18(15-23)20(16-6-8-17(29-2)9-7-16)25-21(26-22)19-5-3-4-10-24-19/h3-10H,11-14H2,1-2H3.
What are the key properties of 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile has a molecular weight of 386.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-6-(4-methylpiperazin-1-yl)-2-pyridin-2-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 3379226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).