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

C23H25F2N5O — CID 166374259

IUPAC2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCC(N(C)Cc4ccc(F)c(F)c4)C3)nc2)n1
InChIInChI=1S/C23H25F2N5O/c1-3-17-11-22(31)28-23(27-17)16-5-7-21(26-12-16)30-9-8-18(14-30)29(2)13-15-4-6-19(24)20(25)10-15/h4-7,10-12,18H,3,8-9,13-14H2,1-2H3,(H,27,28,31)
InChIKeyVSWITKKPORMWEM-UHFFFAOYSA-N
MW425.48 g/mol
LogP3.38
Rot. Bonds6

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

2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (PubChem CID 166374259) has the molecular formula C23H25F2N5O and a molecular weight of 425.48 g/mol. Its IUPAC name is 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
PubChem CID166374259
Molecular FormulaC23H25F2N5O
Molecular Weight425.48 g/mol
Exact Mass425.20
IUPAC Name2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(-c2ccc(N3CCC(N(C)Cc4ccc(F)c(F)c4)C3)nc2)n1
InChIInChI=1S/C23H25F2N5O/c1-3-17-11-22(31)28-23(27-17)16-5-7-21(26-12-16)30-9-8-18(14-30)29(2)13-15-4-6-19(24)20(25)10-15/h4-7,10-12,18H,3,8-9,13-14H2,1-2H3,(H,27,28,31)
InChIKeyVSWITKKPORMWEM-UHFFFAOYSA-N
XLogP3.38
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-ethyl-2-[6-[4-(3-methylbutyl)piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137264948
2-[6-[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268371
4-ethyl-2-[6-[3-(1-hydroxyethyl)piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137268715
4-ethyl-2-[6-[(3-fluoro-4-methylphenyl)methyl-methylamino]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137269458
2-[6-(4,4-dimethylazepan-1-yl)-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137275494
1-[5-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)-2-pyridinyl]pyrrolidine-2-carboxylic acid
CID 137061301
4-ethyl-2-[6-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137257680
4-ethyl-2-[6-(4-methyl-3-oxopiperazin-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one
CID 136527471
4-ethyl-2-[6-(2-ethylpiperidin-1-yl)-3-pyridinyl]-1H-pyrimidin-6-one
CID 137264971
2-[6-[(3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 136581628
2-[6-[4-[1-(2,4-difluorophenyl)ethyl]piperazin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one
CID 137268286
4-ethyl-2-[6-[4-(6-methoxypyrazin-2-yl)piperazin-1-yl]-3-pyridinyl]-1H-pyrimidin-6-one
CID 137256516

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one (CID 166374259) is 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(-c2ccc(N3CCC(N(C)Cc4ccc(F)c(F)c4)C3)nc2)n1.
What is the InChIKey of 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
The InChIKey is VSWITKKPORMWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O/c1-3-17-11-22(31)28-23(27-17)16-5-7-21(26-12-16)30-9-8-18(14-30)29(2)13-15-4-6-19(24)20(25)10-15/h4-7,10-12,18H,3,8-9,13-14H2,1-2H3,(H,27,28,31).
What are the key properties of 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one?
2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one has a molecular weight of 425.48 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]-3-pyridinyl]-4-ethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 166374259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).