3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

C18H21F2N3O — CID 126940725

IUPAC3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(Cc3cc(F)ccc3F)CC2)c1=O
InChIInChI=1S/C18H21F2N3O/c1-13-9-21-12-23(18(13)24)10-14-4-6-22(7-5-14)11-15-8-16(19)2-3-17(15)20/h2-3,8-9,12,14H,4-7,10-11H2,1H3
InChIKeyBJZXGXBZZYZXRI-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.74
Rot. Bonds4

About 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one

3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (PubChem CID 126940725) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
PubChem CID126940725
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
SMILESCc1cncn(CC2CCN(Cc3cc(F)ccc3F)CC2)c1=O
InChIInChI=1S/C18H21F2N3O/c1-13-9-21-12-23(18(13)24)10-14-4-6-22(7-5-14)11-15-8-16(19)2-3-17(15)20/h2-3,8-9,12,14H,4-7,10-11H2,1H3
InChIKeyBJZXGXBZZYZXRI-UHFFFAOYSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-difluorophenyl)methyl]-4-(imidazol-1-ylmethyl)piperidine
CID 90493839
3-(cyclobutylmethyl)-5-methylpyrimidin-4-one
CID 126857617
3-[[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940726
5-methyl-3-[[1-[(5-methyl-1,3-oxazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940857
3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]oxazol-2-ylmethyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940860
2-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-6-(trifluoromethyl)pyridazin-3-one
CID 171690440
5-methyl-3-[[1-(oxan-2-ylmethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940921
5-methyl-3-[[1-(2-pyrazol-1-ylethyl)piperidin-4-yl]methyl]pyrimidin-4-one
CID 126940731
3-[[1-(3-chloro-4-pyridinyl)piperidin-4-yl]methyl]-5-methylpyrimidin-4-one
CID 126940695
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
1-[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]ethanone
CID 63846321
N-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]propan-2-amine
CID 62593627

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The IUPAC name of 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one (CID 126940725) is 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The canonical SMILES for 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is Cc1cncn(CC2CCN(Cc3cc(F)ccc3F)CC2)c1=O.
What is the InChIKey of 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
The InChIKey is BJZXGXBZZYZXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-13-9-21-12-23(18(13)24)10-14-4-6-22(7-5-14)11-15-8-16(19)2-3-17(15)20/h2-3,8-9,12,14H,4-7,10-11H2,1H3.
What are the key properties of 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one?
3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one has a molecular weight of 333.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(2,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5-methylpyrimidin-4-one is sourced from PubChem (CID 126940725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).