4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one

C19H19F3N4O — CID 161253864

IUPAC4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one
SMILES[H]/N=C(/C=C\c1cn(-c2ccccc2)c(=O)nc1N1CCC[C@@H]1C)C(F)(F)F
InChIInChI=1S/C19H19F3N4O/c1-13-6-5-11-25(13)17-14(9-10-16(23)19(20,21)22)12-26(18(27)24-17)15-7-3-2-4-8-15/h2-4,7-10,12-13,23H,5-6,11H2,1H3/b10-9-,23-16-/t13-/m0/s1
InChIKeyVBQBLBNBYXNZMI-SXKWDNAUSA-N
MW376.38 g/mol
LogP3.82
Rot. Bonds4

About 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one

4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one (PubChem CID 161253864) has the molecular formula C19H19F3N4O and a molecular weight of 376.38 g/mol. Its IUPAC name is 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one
PubChem CID161253864
Molecular FormulaC19H19F3N4O
Molecular Weight376.38 g/mol
Exact Mass376.15
IUPAC Name4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one
SMILES[H]/N=C(/C=C\c1cn(-c2ccccc2)c(=O)nc1N1CCC[C@@H]1C)C(F)(F)F
InChIInChI=1S/C19H19F3N4O/c1-13-6-5-11-25(13)17-14(9-10-16(23)19(20,21)22)12-26(18(27)24-17)15-7-3-2-4-8-15/h2-4,7-10,12-13,23H,5-6,11H2,1H3/b10-9-,23-16-/t13-/m0/s1
InChIKeyVBQBLBNBYXNZMI-SXKWDNAUSA-N
XLogP3.82
TPSA61.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

Urea, 1-(1-methyl-2-pyrrolidinylidene)-3-phenyl-
CID 9554215
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[4-(trifluoromethyl)phenyl]urea
CID 12448972
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
CID 12448981
(1E)-1-(1-methylpyrrolidin-2-ylidene)-3-[2-(trifluoromethyl)phenyl]urea
CID 12448995
4-Amino-1-phenyl-5-(trifluoromethyl)pyrimidin-2-one
CID 155144682
(3E)-1-(3-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
CID 11980063
(3E)-1-(4-fluorophenyl)-3-(1-methylpyrrolidin-2-ylidene)urea
CID 12448971
(1E)-1-(1-benzylpyrrolidin-2-ylidene)-3-[3-(trifluoromethyl)phenyl]urea
CID 12449041
3-ethylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 44512680
1-oxo-2-phenyl-3-prop-2-enylimino-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 44512996
3-butylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 44512997
3-methylimino-1-oxo-2-phenyl-6,7-dihydro-5H-pyrrolo[1,2-c]pyrimidine-4-carbonitrile
CID 44513971

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one?
The IUPAC name of 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one (CID 161253864) is 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one?
The canonical SMILES for 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one is [H]/N=C(/C=C\c1cn(-c2ccccc2)c(=O)nc1N1CCC[C@@H]1C)C(F)(F)F.
What is the InChIKey of 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one?
The InChIKey is VBQBLBNBYXNZMI-SXKWDNAUSA-N. The full InChI is InChI=1S/C19H19F3N4O/c1-13-6-5-11-25(13)17-14(9-10-16(23)19(20,21)22)12-26(18(27)24-17)15-7-3-2-4-8-15/h2-4,7-10,12-13,23H,5-6,11H2,1H3/b10-9-,23-16-/t13-/m0/s1.
What are the key properties of 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one?
4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one has a molecular weight of 376.38 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-methylpyrrolidin-1-yl]-1-phenyl-5-[(Z)-4,4,4-trifluoro-3-iminobut-1-enyl]pyrimidin-2-one is sourced from PubChem (CID 161253864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).