4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile

C20H24FN5O — CID 143039274

IUPAC4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCCCC(c2nc(-c3cc(F)ccc3O)nc(N)c2C#N)C1
InChIInChI=1S/C20H24FN5O/c1-24-11-12-4-2-3-5-13(8-12)18-16(10-22)19(23)26-20(25-18)15-9-14(21)6-7-17(15)27/h6-7,9,12-13,24,27H,2-5,8,11H2,1H3,(H2,23,25,26)
InChIKeyMAXLDRDAFVKQID-UHFFFAOYSA-N
MW369.44 g/mol
LogP3.33
Rot. Bonds4

About 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile

4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile (PubChem CID 143039274) has the molecular formula C20H24FN5O and a molecular weight of 369.44 g/mol. Its IUPAC name is 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
PubChem CID143039274
Molecular FormulaC20H24FN5O
Molecular Weight369.44 g/mol
Exact Mass369.20
IUPAC Name4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
SMILESCNCC1CCCCC(c2nc(-c3cc(F)ccc3O)nc(N)c2C#N)C1
InChIInChI=1S/C20H24FN5O/c1-24-11-12-4-2-3-5-13(8-12)18-16(10-22)19(23)26-20(25-18)15-9-14(21)6-7-17(15)27/h6-7,9,12-13,24,27H,2-5,8,11H2,1H3,(H2,23,25,26)
InChIKeyMAXLDRDAFVKQID-UHFFFAOYSA-N
XLogP3.33
TPSA107.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 136610224
4-amino-2-(2-hydroxyphenyl)-6-[3-(methylaminomethyl)cyclopentyl]pyrimidine-5-carbonitrile
CID 143039402
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039281
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039268
4-amino-2-(5-chloro-2-hydroxyphenyl)-6-[4-(methylaminomethyl)cyclohexyl]pyrimidine-5-carbonitrile
CID 143039438
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-piperidin-3-ylpyrimidine-5-carbonitrile
CID 143039304
4-amino-6-[3-(dimethylamino)cyclohexyl]-2-(2-hydroxy-5-methylphenyl)pyrimidine-5-carbonitrile
CID 143039366
4-amino-2-[2-hydroxy-5-(trifluoromethyl)phenyl]-6-[4-(methylamino)cycloheptyl]pyrimidine-5-carbonitrile
CID 143039263
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-piperidin-3-ylpyrimidine-5-carbonitrile
CID 135487496
4-amino-2-(2-hydroxyphenyl)-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidine-5-carbonitrile;hydrochloride
CID 135461079

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile (CID 143039274) is 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile is CNCC1CCCCC(c2nc(-c3cc(F)ccc3O)nc(N)c2C#N)C1.
What is the InChIKey of 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
The InChIKey is MAXLDRDAFVKQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O/c1-24-11-12-4-2-3-5-13(8-12)18-16(10-22)19(23)26-20(25-18)15-9-14(21)6-7-17(15)27/h6-7,9,12-13,24,27H,2-5,8,11H2,1H3,(H2,23,25,26).
What are the key properties of 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile?
4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile has a molecular weight of 369.44 g/mol, XLogP of 3.33, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(5-fluoro-2-hydroxyphenyl)-6-[3-(methylaminomethyl)cycloheptyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 143039274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).