4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile

C20H16F3N5O — CID 143039413

IUPAC4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCNCc1ccc(-c2nc(-c3cc(C(F)(F)F)ccc3O)nc(N)c2C#N)cc1
InChIInChI=1S/C20H16F3N5O/c1-26-10-11-2-4-12(5-3-11)17-15(9-24)18(25)28-19(27-17)14-8-13(20(21,22)23)6-7-16(14)29/h2-8,26,29H,10H2,1H3,(H2,25,27,28)
InChIKeyCNMAKXSLEXIRCA-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.71
Rot. Bonds4

About 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile

4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile (PubChem CID 143039413) has the molecular formula C20H16F3N5O and a molecular weight of 399.38 g/mol. Its IUPAC name is 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
PubChem CID143039413
Molecular FormulaC20H16F3N5O
Molecular Weight399.38 g/mol
Exact Mass399.13
IUPAC Name4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
SMILESCNCc1ccc(-c2nc(-c3cc(C(F)(F)F)ccc3O)nc(N)c2C#N)cc1
InChIInChI=1S/C20H16F3N5O/c1-26-10-11-2-4-12(5-3-11)17-15(9-24)18(25)28-19(27-17)14-8-13(20(21,22)23)6-7-16(14)29/h2-8,26,29H,10H2,1H3,(H2,25,27,28)
InChIKeyCNMAKXSLEXIRCA-UHFFFAOYSA-N
XLogP3.71
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-6-[4-(aminomethyl)phenyl]-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039279
4-amino-2-(2,5-dihydroxyphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039309
4-amino-2-(2-hydroxy-5-methylphenyl)-6-[3-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039463
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039268
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039263
4-amino-6-(4-aminocyclohexyl)-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039319
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(dimethylamino)phenyl]pyrimidine-5-carbonitrile
CID 143039417
4-amino-6-(4-aminocycloheptyl)-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 153009999
2-amino-6-(4-hydroxyphenyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3,5-dicarbonitrile
CID 136642954
2,4-diamino-6-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]pyrimidine-5-carbonitrile
CID 169396454
2,4-diamino-6-[2-fluoro-4-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 169396194
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 143039438

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile (CID 143039413) is 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile is CNCc1ccc(-c2nc(-c3cc(C(F)(F)F)ccc3O)nc(N)c2C#N)cc1.
What is the InChIKey of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is CNMAKXSLEXIRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O/c1-26-10-11-2-4-12(5-3-11)17-15(9-24)18(25)28-19(27-17)14-8-13(20(21,22)23)6-7-16(14)29/h2-8,26,29H,10H2,1H3,(H2,25,27,28).
What are the key properties of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile?
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 399.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143039413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).