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

C20H22F3N5O — CID 143039263

IUPAC4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNC1CCCC(c2nc(-c3cc(C(F)(F)F)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C20H22F3N5O/c1-26-13-4-2-3-11(5-7-13)17-15(10-24)18(25)28-19(27-17)14-9-12(20(21,22)23)6-8-16(14)29/h6,8-9,11,13,26,29H,2-5,7H2,1H3,(H2,25,27,28)
InChIKeyMKFRDLMYEZUIAM-UHFFFAOYSA-N
MW405.42 g/mol
LogP3.96
Rot. Bonds3

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

4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile (PubChem CID 143039263) has the molecular formula C20H22F3N5O and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile
PubChem CID143039263
Molecular FormulaC20H22F3N5O
Molecular Weight405.42 g/mol
Exact Mass405.18
IUPAC Name4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNC1CCCC(c2nc(-c3cc(C(F)(F)F)ccc3O)nc(N)c2C#N)CC1
InChIInChI=1S/C20H22F3N5O/c1-26-13-4-2-3-11(5-7-13)17-15(10-24)18(25)28-19(27-17)14-9-12(20(21,22)23)6-8-16(14)29/h6,8-9,11,13,26,29H,2-5,7H2,1H3,(H2,25,27,28)
InChIKeyMKFRDLMYEZUIAM-UHFFFAOYSA-N
XLogP3.96
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-6-(4-aminocycloheptyl)-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 153009999
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039268
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)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039281
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 136610224
4-amino-6-[3-(dimethylamino)cyclohexyl]-2-(2-hydroxy-5-methylphenyl)pyrimidine-5-carbonitrile
CID 143039366
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 143039438
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039413
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 143039304
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 135487496
4-amino-6-[4-(aminomethyl)phenyl]-2-[2-hydroxy-5-(trifluoromethyl)phenyl]pyrimidine-5-carbonitrile
CID 143039279
4-amino-2-(2-hydroxyphenyl)-6-[3-(methylaminomethyl)cyclopentyl]pyrimidine-5-carbonitrile
CID 143039402

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile (CID 143039263) is 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile is CNC1CCCC(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-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile?
The InChIKey is MKFRDLMYEZUIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O/c1-26-13-4-2-3-11(5-7-13)17-15(10-24)18(25)28-19(27-17)14-9-12(20(21,22)23)6-8-16(14)29/h6,8-9,11,13,26,29H,2-5,7H2,1H3,(H2,25,27,28).
What are the key properties of 4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile?
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile has a molecular weight of 405.42 g/mol, XLogP of 3.96, 3 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-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143039263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).