2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde

C19H20ClF2N3O — CID 90101600

IUPAC2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde
SMILESCc1ncc(CCl)c(C2CCN(C(C=O)c3c(F)cccc3F)CC2)n1
InChIInChI=1S/C19H20ClF2N3O/c1-12-23-10-14(9-20)19(24-12)13-5-7-25(8-6-13)17(11-26)18-15(21)3-2-4-16(18)22/h2-4,10-11,13,17H,5-9H2,1H3
InChIKeyGGSHYJXCQLLGOH-UHFFFAOYSA-N
MW379.84 g/mol
LogP3.92
Rot. Bonds5

About 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde

2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde (PubChem CID 90101600) has the molecular formula C19H20ClF2N3O and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde.

Molecular Properties

Compound Name2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde
PubChem CID90101600
Molecular FormulaC19H20ClF2N3O
Molecular Weight379.84 g/mol
Exact Mass379.13
IUPAC Name2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde
SMILESCc1ncc(CCl)c(C2CCN(C(C=O)c3c(F)cccc3F)CC2)n1
InChIInChI=1S/C19H20ClF2N3O/c1-12-23-10-14(9-20)19(24-12)13-5-7-25(8-6-13)17(11-26)18-15(21)3-2-4-16(18)22/h2-4,10-11,13,17H,5-9H2,1H3
InChIKeyGGSHYJXCQLLGOH-UHFFFAOYSA-N
XLogP3.92
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(2,6-difluorophenyl)-2-[4-[2-methylsulfanyl-5-[2-[2-(trifluoromethyl)pyrimidin-4-yl]oxyacetyl]pyrimidin-4-yl]piperidin-1-yl]acetaldehyde
CID 90100973
methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
CID 90101218
2-[4-[1-[3-(2,6-difluorophenyl)prop-1-en-2-yl]piperidin-4-yl]-2-methylpyrimidin-5-yl]butan-2-yl propanoate
CID 144611090
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
5-(chloromethyl)-4-cyclopropyl-2-(4-fluoro-2-methylphenyl)pyrimidine
CID 114205468
2-(2-fluorophenyl)-1-[4-[2-methyl-5-(3-methyl-1,2-oxazol-5-yl)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 16670042
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
N-(2,6-difluorophenyl)-4-[5-[1-hydroxy-2-[[6-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]-2-methylpyrimidin-4-yl]piperidine-1-carboxamide
CID 118378183
5-benzyl-2-methyl-4-piperidin-4-ylpyrimidine
CID 118759817
2-methyl-5-(2-methylpropyl)-4-piperidin-4-ylpyrimidine
CID 96597490
2-(2,6-difluorophenyl)-1-[4-[5-[1-[(2R)-2,3-dihydroxypropoxy]-2-[(3,5-dimethylphenyl)methoxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 140688831
1-[4-[1-[(2-fluoro-6-methoxyphenyl)methyl]pyrrolidin-2-yl]-2-methylpyrimidin-5-yl]-N,N-dimethylmethanamine
CID 110116819

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde?
The IUPAC name of 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde (CID 90101600) is 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde.
What is the SMILES notation for 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde?
The canonical SMILES for 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde is Cc1ncc(CCl)c(C2CCN(C(C=O)c3c(F)cccc3F)CC2)n1.
What is the InChIKey of 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde?
The InChIKey is GGSHYJXCQLLGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF2N3O/c1-12-23-10-14(9-20)19(24-12)13-5-7-25(8-6-13)17(11-26)18-15(21)3-2-4-16(18)22/h2-4,10-11,13,17H,5-9H2,1H3.
What are the key properties of 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde?
2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde has a molecular weight of 379.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(chloromethyl)-2-methylpyrimidin-4-yl]piperidin-1-yl]-2-(2,6-difluorophenyl)acetaldehyde is sourced from PubChem (CID 90101600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).