4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine

C18H21F2N3O — CID 136545794

IUPAC4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine
SMILESCOc1nccc(CN2CCC(Cc3cccc(F)c3F)CC2)n1
InChIInChI=1S/C18H21F2N3O/c1-24-18-21-8-5-15(22-18)12-23-9-6-13(7-10-23)11-14-3-2-4-16(19)17(14)20/h2-5,8,13H,6-7,9-12H2,1H3
InChIKeyDZQVKLJLJQRSDF-UHFFFAOYSA-N
MW333.38 g/mol
LogP3.22
Rot. Bonds5

About 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine

4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine (PubChem CID 136545794) has the molecular formula C18H21F2N3O and a molecular weight of 333.38 g/mol. Its IUPAC name is 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine.

Molecular Properties

Compound Name4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine
PubChem CID136545794
Molecular FormulaC18H21F2N3O
Molecular Weight333.38 g/mol
Exact Mass333.17
IUPAC Name4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine
SMILESCOc1nccc(CN2CCC(Cc3cccc(F)c3F)CC2)n1
InChIInChI=1S/C18H21F2N3O/c1-24-18-21-8-5-15(22-18)12-23-9-6-13(7-10-23)11-14-3-2-4-16(19)17(14)20/h2-5,8,13H,6-7,9-12H2,1H3
InChIKeyDZQVKLJLJQRSDF-UHFFFAOYSA-N
XLogP3.22
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922702
N-[[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119928256
2-methoxy-4-[(4-methoxy-4-methylpiperidin-1-yl)methyl]pyrimidine
CID 163258830
1-[(3-fluoro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 167713391
N-[[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 62592212
4-[[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]methyl]morpholine
CID 51086748
2-[(3R)-1-[(2,3-difluorophenyl)methyl]pyrrolidin-3-yl]-4-methylpyrimidine
CID 125000961
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
1-[(2,3-difluorophenyl)methyl]-N-methylpiperidin-4-amine
CID 54923675
4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-methoxypyrimidine
CID 126946963
1-[2-(2,3-difluorophenyl)ethyl]-4-(4-methoxy-2-pyridinyl)piperazine
CID 136529893
2-[1-[(2,3-difluorophenyl)methyl]piperidin-4-yl]acetic acid
CID 79606347

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine?
The IUPAC name of 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine (CID 136545794) is 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine.
What is the SMILES notation for 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine?
The canonical SMILES for 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine is COc1nccc(CN2CCC(Cc3cccc(F)c3F)CC2)n1.
What is the InChIKey of 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine?
The InChIKey is DZQVKLJLJQRSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O/c1-24-18-21-8-5-15(22-18)12-23-9-6-13(7-10-23)11-14-3-2-4-16(19)17(14)20/h2-5,8,13H,6-7,9-12H2,1H3.
What are the key properties of 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine?
4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine has a molecular weight of 333.38 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2,3-difluorophenyl)methyl]piperidin-1-yl]methyl]-2-methoxypyrimidine is sourced from PubChem (CID 136545794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).