2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one

C18H19FN4O2 — CID 167881673

IUPAC2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESNc1nc(C2CCN(C(=O)C/C=C/c3ccccc3F)C2)cc(=O)[nH]1
InChIInChI=1S/C18H19FN4O2/c19-14-6-2-1-4-12(14)5-3-7-17(25)23-9-8-13(11-23)15-10-16(24)22-18(20)21-15/h1-6,10,13H,7-9,11H2,(H3,20,21,22,24)/b5-3+
InChIKeyPFDRZIFPPZQZTR-HWKANZROSA-N
MW342.37 g/mol
LogP1.91
Rot. Bonds4

About 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one

2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one (PubChem CID 167881673) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
PubChem CID167881673
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
SMILESNc1nc(C2CCN(C(=O)C/C=C/c3ccccc3F)C2)cc(=O)[nH]1
InChIInChI=1S/C18H19FN4O2/c19-14-6-2-1-4-12(14)5-3-7-17(25)23-9-8-13(11-23)15-10-16(24)22-18(20)21-15/h1-6,10,13H,7-9,11H2,(H3,20,21,22,24)/b5-3+
InChIKeyPFDRZIFPPZQZTR-HWKANZROSA-N
XLogP1.91
TPSA92.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,7aS)-5-[(E)-4-(2-fluorophenyl)but-3-enoyl]-1-propan-2-yl-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one
CID 120963750
2-amino-4-[1-(2-hydroxyacetyl)azetidin-3-yl]-1H-pyrimidin-6-one
CID 136697579
2-[3-(2-amino-6-oxo-1H-pyrimidin-4-yl)pyrrolidin-1-yl]-6-fluorobenzonitrile
CID 137247998
4-[1-[2-(2-fluorophenyl)acetyl]piperidin-3-yl]-2-pyrazin-2-yl-1H-pyrimidin-6-one
CID 136881426
4-[(3R)-1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136819876
4-[1-[2-(2-methoxyphenyl)acetyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136760277
4-[1-[2-(3-fluorophenyl)acetyl]pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136816093
2-(dimethylamino)-4-[1-[2-(2-oxo-1-pyridinyl)acetyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 167926168
4-[(3R)-1-(3-phenylpropanoyl)pyrrolidin-3-yl]-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136682114
4-[(3S)-1-[2-(4-tert-butylphenoxy)acetyl]pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136860247
4-[(3R)-1-(2-ethylbutanoyl)pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136892094
4-[1-(cyclohexanecarbonyl)pyrrolidin-3-yl]-2-pyridin-2-yl-1H-pyrimidin-6-one
CID 136858546

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one (CID 167881673) is 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one is Nc1nc(C2CCN(C(=O)C/C=C/c3ccccc3F)C2)cc(=O)[nH]1.
What is the InChIKey of 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
The InChIKey is PFDRZIFPPZQZTR-HWKANZROSA-N. The full InChI is InChI=1S/C18H19FN4O2/c19-14-6-2-1-4-12(14)5-3-7-17(25)23-9-8-13(11-23)15-10-16(24)22-18(20)21-15/h1-6,10,13H,7-9,11H2,(H3,20,21,22,24)/b5-3+.
What are the key properties of 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one?
2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one has a molecular weight of 342.37 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[(E)-4-(2-fluorophenyl)but-3-enoyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 167881673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).