2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

C18H21FN4O2 — CID 136735163

IUPAC2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCCN(CC)c1nc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H21FN4O2/c1-3-22(4-2)18-20-15(10-16(24)21-18)12-9-17(25)23(11-12)14-7-5-13(19)6-8-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,24)/t12-/m0/s1
InChIKeyLCIQWEDKVGLQGW-LBPRGKRZSA-N
MW344.39 g/mol
LogP2.28
Rot. Bonds5

About 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one

2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 136735163) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID136735163
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESCCN(CC)c1nc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(=O)[nH]1
InChIInChI=1S/C18H21FN4O2/c1-3-22(4-2)18-20-15(10-16(24)21-18)12-9-17(25)23(11-12)14-7-5-13(19)6-8-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,24)/t12-/m0/s1
InChIKeyLCIQWEDKVGLQGW-LBPRGKRZSA-N
XLogP2.28
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]-4-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136851106
4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-[methyl(2-phenylethyl)amino]-1H-pyrimidin-6-one
CID 136881829
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbutanamide
CID 110088818
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-2-hydroxy-N-methylacetamide
CID 110250786
1-(4-fluorophenyl)-4-[2-[[(4-fluorophenyl)methyl-methylamino]methyl]-6-(methylamino)pyrimidin-4-yl]pyrrolidin-2-one
CID 110088842
ethyl 5-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 110252122
N-[[4-(dimethylamino)-6-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]pyrimidin-2-yl]methyl]-N-methylbenzamide
CID 110250823
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N,2-dimethylpropanamide
CID 110088837
N-[[4-[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-2-methoxy-N-methylacetamide
CID 92621056
N-[[4-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-6-(methylamino)pyrimidin-2-yl]methyl]-N-methylcyclohexanecarboxamide
CID 110088824
(4S)-1-(4-fluorophenyl)-4-(1-pentylbenzimidazol-2-yl)pyrrolidin-2-one
CID 40698975
(4R)-4-[2-(1-butanoylpiperidin-4-yl)-6-(methylamino)pyrimidin-4-yl]-1-(4-fluorophenyl)pyrrolidin-2-one
CID 92619191

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 136735163) is 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is CCN(CC)c1nc([C@H]2CC(=O)N(c3ccc(F)cc3)C2)cc(=O)[nH]1.
What is the InChIKey of 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is LCIQWEDKVGLQGW-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-3-22(4-2)18-20-15(10-16(24)21-18)12-9-17(25)23(11-12)14-7-5-13(19)6-8-14/h5-8,10,12H,3-4,9,11H2,1-2H3,(H,20,21,24)/t12-/m0/s1.
What are the key properties of 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 344.39 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-4-[(3S)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136735163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).