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

C21H24F3N5O — CID 143039268

IUPAC4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCCC(c2nc(-c3cc(C(F)(F)F)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C21H24F3N5O/c1-27-11-12-3-2-4-13(6-5-12)18-16(10-25)19(26)29-20(28-18)15-9-14(21(22,23)24)7-8-17(15)30/h7-9,12-13,27,30H,2-6,11H2,1H3,(H2,26,28,29)
InChIKeyAGZVOMNRPAHGMT-UHFFFAOYSA-N
MW419.45 g/mol
LogP4.21
Rot. Bonds4

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

4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile (PubChem CID 143039268) has the molecular formula C21H24F3N5O and a molecular weight of 419.45 g/mol. Its IUPAC name is 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
PubChem CID143039268
Molecular FormulaC21H24F3N5O
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Name4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCCC(c2nc(-c3cc(C(F)(F)F)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C21H24F3N5O/c1-27-11-12-3-2-4-13(6-5-12)18-16(10-25)19(26)29-20(28-18)15-9-14(21(22,23)24)7-8-17(15)30/h7-9,12-13,27,30H,2-6,11H2,1H3,(H2,26,28,29)
InChIKeyAGZVOMNRPAHGMT-UHFFFAOYSA-N
XLogP4.21
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039263
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039281
4-amino-6-(4-aminocycloheptyl)-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 153009999
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-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 143039438
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 136610224
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039274
4-amino-2-(2-hydroxyphenyl)-6-[3-(methylaminomethyl)cyclopentyl]pyrimidine-5-carbonitrile
CID 143039402
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039413
4-amino-6-[3-(dimethylamino)cyclohexyl]-2-(2-hydroxy-5-methylphenyl)pyrimidine-5-carbonitrile
CID 143039366
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 143039304
4-amino-6-[4-(aminomethyl)phenyl]-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039279

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile (CID 143039268) is 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile is CNCC1CCCC(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)cycloheptyl]pyrimidine-5-carbonitrile?
The InChIKey is AGZVOMNRPAHGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O/c1-27-11-12-3-2-4-13(6-5-12)18-16(10-25)19(26)29-20(28-18)15-9-14(21(22,23)24)7-8-17(15)30/h7-9,12-13,27,30H,2-6,11H2,1H3,(H2,26,28,29).
What are the key properties of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile has a molecular weight of 419.45 g/mol, XLogP of 4.21, 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)cycloheptyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143039268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).