4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

C16H17F2N3O — CID 136760194

IUPAC4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCN(Cc3ccc(F)c(F)c3)C2)cc(=O)[nH]1
InChIInChI=1S/C16H17F2N3O/c1-10-19-15(7-16(22)20-10)12-4-5-21(9-12)8-11-2-3-13(17)14(18)6-11/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,20,22)
InChIKeyZXYNEDSDOQHITQ-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.35
Rot. Bonds3

About 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 136760194) has the molecular formula C16H17F2N3O and a molecular weight of 305.33 g/mol. Its IUPAC name is 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID136760194
Molecular FormulaC16H17F2N3O
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Name4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCc1nc(C2CCN(Cc3ccc(F)c(F)c3)C2)cc(=O)[nH]1
InChIInChI=1S/C16H17F2N3O/c1-10-19-15(7-16(22)20-10)12-4-5-21(9-12)8-11-2-3-13(17)14(18)6-11/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,20,22)
InChIKeyZXYNEDSDOQHITQ-UHFFFAOYSA-N
XLogP2.35
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,6-difluorophenyl)methyl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135410318
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135846083
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 135846096
6-benzyl-2-methyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4(3H)-one
CID 135472211
US10829487, Example I-10
CID 138750568
US10829487, Example I-28
CID 138751006
4-[(2,6-difluorophenyl)methyl]-2-(dipropylamino)-1H-pyrimidin-6-one
CID 135434836
2-(4-Fluorophenyl)-6-methylpyrimidin-4(1H)-one
CID 135629608
N-(4-fluorobenzyl)-2-(6-oxo-4-propylpyrimidin-1(6H)-yl)acetamide
CID 45535108
N-(2,4-difluorobenzyl)-2-(4-methyl-6-oxo-2-(pyrrolidin-1-yl)pyrimidin-1(6H)-yl)acetamide
CID 49667292
6-ethyl-2-(3-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813859
6-ethyl-2-(4-fluorophenyl)-3-[2-oxo-2-(pyrrolidin-1-yl)ethyl]pyrimidin-4(3H)-one
CID 49813998

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one (CID 136760194) is 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is Cc1nc(C2CCN(Cc3ccc(F)c(F)c3)C2)cc(=O)[nH]1.
What is the InChIKey of 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is ZXYNEDSDOQHITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O/c1-10-19-15(7-16(22)20-10)12-4-5-21(9-12)8-11-2-3-13(17)14(18)6-11/h2-3,6-7,12H,4-5,8-9H2,1H3,(H,19,20,22).
What are the key properties of 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 305.33 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136760194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).