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

C24H25N5O — CID 1487108

IUPAC4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3cccc(C)c3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIInChI=1S/C24H25N5O/c1-17-5-4-6-19(15-17)23-26-22(18-7-9-20(30-3)10-8-18)21(16-25)24(27-23)29-13-11-28(2)12-14-29/h4-10,15H,11-14H2,1-3H3
InChIKeyHITBEPQTWWGIFI-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.75
Rot. Bonds4

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

4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile (PubChem CID 1487108) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile
PubChem CID1487108
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(-c3cccc(C)c3)nc(N3CCN(C)CC3)c2C#N)cc1
InChIInChI=1S/C24H25N5O/c1-17-5-4-6-19(15-17)23-26-22(18-7-9-20(30-3)10-8-18)21(16-25)24(27-23)29-13-11-28(2)12-14-29/h4-10,15H,11-14H2,1-3H3
InChIKeyHITBEPQTWWGIFI-UHFFFAOYSA-N
XLogP3.75
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile (CID 1487108) is 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(-c3cccc(C)c3)nc(N3CCN(C)CC3)c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile?
The InChIKey is HITBEPQTWWGIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O/c1-17-5-4-6-19(15-17)23-26-22(18-7-9-20(30-3)10-8-18)21(16-25)24(27-23)29-13-11-28(2)12-14-29/h4-10,15H,11-14H2,1-3H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile?
4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile has a molecular weight of 399.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 1487108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).