4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

C27H25FN4O — CID 139324623

IUPAC4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(NC[C@@H]3CC=CCC3)cc(=O)n2-c2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C27H25FN4O/c28-24-14-21(8-9-22(24)16-29)27-31-25(30-17-18-4-2-1-3-5-18)15-26(33)32(27)23-12-10-20(11-13-23)19-6-7-19/h1-2,8-15,18-19,30H,3-7,17H2/t18-/m1/s1
InChIKeyYMOYRHHBJLCXMX-GOSISDBHSA-N
MW440.52 g/mol
LogP5.56
Rot. Bonds6

About 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 139324623) has the molecular formula C27H25FN4O and a molecular weight of 440.52 g/mol. Its IUPAC name is 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID139324623
Molecular FormulaC27H25FN4O
Molecular Weight440.52 g/mol
Exact Mass440.20
IUPAC Name4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(-c2nc(NC[C@@H]3CC=CCC3)cc(=O)n2-c2ccc(C3CC3)cc2)cc1F
InChIInChI=1S/C27H25FN4O/c28-24-14-21(8-9-22(24)16-29)27-31-25(30-17-18-4-2-1-3-5-18)15-26(33)32(27)23-12-10-20(11-13-23)19-6-7-19/h1-2,8-15,18-19,30H,3-7,17H2/t18-/m1/s1
InChIKeyYMOYRHHBJLCXMX-GOSISDBHSA-N
XLogP5.56
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-cyclopropylphenyl)-4-hydroxy-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 139324329
4-[7-[(3R)-3-aminopiperidin-1-yl]-3-(4-cyclohexylphenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154698704
4-[1-(4-cyclopropylphenyl)-4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
CID 118633089
4-[7-(3-aminopiperidin-1-yl)-3-(4-cyclopropyl-2-fluorophenyl)imidazo[4,5-b]pyridin-2-yl]-2-fluorobenzonitrile
CID 154665637
2-fluoro-4-[6-(4-propylcyclohexyl)naphthalen-2-yl]benzonitrile
CID 20603170
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(4-methoxyphenyl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745371
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
2-fluoro-4-[4-[4-(5-fluoropent-4-enyl)cyclohexyl]phenyl]benzonitrile
CID 54368056
4-[5-(4-ethylcyclohexyl)-2-pyridinyl]-2-fluorobenzonitrile
CID 139818205
4-[(4S)-6-(4-aminocyclohexyl)-3-(4-cyclopropylphenyl)-4-methyl-5-oxo-4H-pyridin-2-yl]-2-fluorobenzonitrile
CID 146626794
2-fluoro-4-(4-fluorocyclohexyl)benzonitrile
CID 18344277
4-[3-[[(3R)-3-aminocyclohexyl]methylamino]-1-[1-(2-hydroxyethyl)indazol-5-yl]pyrazol-5-yl]-2-fluorobenzonitrile
CID 170261550

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 139324623) is 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is N#Cc1ccc(-c2nc(NC[C@@H]3CC=CCC3)cc(=O)n2-c2ccc(C3CC3)cc2)cc1F.
What is the InChIKey of 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is YMOYRHHBJLCXMX-GOSISDBHSA-N. The full InChI is InChI=1S/C27H25FN4O/c28-24-14-21(8-9-22(24)16-29)27-31-25(30-17-18-4-2-1-3-5-18)15-26(33)32(27)23-12-10-20(11-13-23)19-6-7-19/h1-2,8-15,18-19,30H,3-7,17H2/t18-/m1/s1.
What are the key properties of 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 440.52 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S)-cyclohex-3-en-1-yl]methylamino]-1-(4-cyclopropylphenyl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 139324623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).