2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

C21H20N4O3 — CID 166635222

IUPAC2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCNc1nc(-c2ccccc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C21H20N4O3/c1-23-21-24-18(13-8-6-5-7-9-13)15(12-22)19(25-21)14-10-16(26-2)20(28-4)17(11-14)27-3/h5-11H,1-4H3,(H,23,24,25)
InChIKeyWPAJIVUBONCJIM-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.75
Rot. Bonds6

About 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile

2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (PubChem CID 166635222) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
PubChem CID166635222
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
SMILESCNc1nc(-c2ccccc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1
InChIInChI=1S/C21H20N4O3/c1-23-21-24-18(13-8-6-5-7-9-13)15(12-22)19(25-21)14-10-16(26-2)20(28-4)17(11-14)27-3/h5-11H,1-4H3,(H,23,24,25)
InChIKeyWPAJIVUBONCJIM-UHFFFAOYSA-N
XLogP3.75
TPSA89.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile (CID 166635222) is 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is CNc1nc(-c2ccccc2)c(C#N)c(-c2cc(OC)c(OC)c(OC)c2)n1.
What is the InChIKey of 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
The InChIKey is WPAJIVUBONCJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-23-21-24-18(13-8-6-5-7-9-13)15(12-22)19(25-21)14-10-16(26-2)20(28-4)17(11-14)27-3/h5-11H,1-4H3,(H,23,24,25).
What are the key properties of 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile?
2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile has a molecular weight of 376.42 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-4-phenyl-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 166635222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).