(4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one

C18H22FN5O — CID 97350240

IUPAC(4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one
SMILESCN(C)c1nccc(CN[C@@H]2CC(=O)N(C)[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O/c1-23(2)18-20-9-8-14(22-18)11-21-15-10-16(25)24(3)17(15)12-4-6-13(19)7-5-12/h4-9,15,17,21H,10-11H2,1-3H3/t15-,17+/m1/s1
InChIKeyUTVRKYQNIHSYRU-WBVHZDCISA-N
MW343.41 g/mol
LogP1.74
Rot. Bonds5

About (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one

(4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one (PubChem CID 97350240) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one
PubChem CID97350240
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name(4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one
SMILESCN(C)c1nccc(CN[C@@H]2CC(=O)N(C)[C@H]2c2ccc(F)cc2)n1
InChIInChI=1S/C18H22FN5O/c1-23(2)18-20-9-8-14(22-18)11-21-15-10-16(25)24(3)17(15)12-4-6-13(19)7-5-12/h4-9,15,17,21H,10-11H2,1-3H3/t15-,17+/m1/s1
InChIKeyUTVRKYQNIHSYRU-WBVHZDCISA-N
XLogP1.74
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S,5S)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
CID 100681297
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(1H-pyrrol-2-ylmethylamino)pyrrolidin-2-one
CID 100681306
N-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]pyridine-4-carboxamide
CID 97244437
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-4-fluorobenzenesulfonamide
CID 91967734
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(4-fluorophenyl)acetamide
CID 73168053
5-(4-fluorophenyl)-1-methyl-4-(4-pyrazol-1-ylbutan-2-ylamino)pyrrolidin-2-one
CID 75518196
(2S,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 124883929
(4R,5R)-5-(4-chlorophenyl)-1-methyl-4-(pyridin-3-ylmethylamino)pyrrolidin-2-one
CID 97158629
N-[[2-(dimethylamino)pyrimidin-4-yl]methyl]-2-(4-fluorophenoxy)acetamide
CID 122354280
(2S,3S)-2-(4-fluorophenyl)-N,1-dimethyl-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 97075146
1-ethyl-N-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidin-3-yl]pyrazole-4-carboxamide
CID 97244438
(2S,3S)-2-(4-fluorophenyl)-1-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 125135854

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one?
The IUPAC name of (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one (CID 97350240) is (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one?
The canonical SMILES for (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one is CN(C)c1nccc(CN[C@@H]2CC(=O)N(C)[C@H]2c2ccc(F)cc2)n1.
What is the InChIKey of (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one?
The InChIKey is UTVRKYQNIHSYRU-WBVHZDCISA-N. The full InChI is InChI=1S/C18H22FN5O/c1-23(2)18-20-9-8-14(22-18)11-21-15-10-16(25)24(3)17(15)12-4-6-13(19)7-5-12/h4-9,15,17,21H,10-11H2,1-3H3/t15-,17+/m1/s1.
What are the key properties of (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one?
(4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one has a molecular weight of 343.41 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4-[[2-(dimethylamino)pyrimidin-4-yl]methylamino]-5-(4-fluorophenyl)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 97350240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).