1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine

C24H27ClFN3 — CID 151399914

IUPAC1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine
SMILESCC1=NC(C)N(c2ccc(N3CCC(Cc4ccccc4F)CC3)c(Cl)c2)C=C1
InChIInChI=1S/C24H27ClFN3/c1-17-9-14-29(18(2)27-17)21-7-8-24(22(25)16-21)28-12-10-19(11-13-28)15-20-5-3-4-6-23(20)26/h3-9,14,16,18-19H,10-13,15H2,1-2H3
InChIKeyOWGLFYVIPAPXMX-UHFFFAOYSA-N
MW411.95 g/mol
LogP6.08
Rot. Bonds4

About 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine

1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine (PubChem CID 151399914) has the molecular formula C24H27ClFN3 and a molecular weight of 411.95 g/mol. Its IUPAC name is 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine.

Molecular Properties

Compound Name1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine
PubChem CID151399914
Molecular FormulaC24H27ClFN3
Molecular Weight411.95 g/mol
Exact Mass411.19
IUPAC Name1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine
SMILESCC1=NC(C)N(c2ccc(N3CCC(Cc4ccccc4F)CC3)c(Cl)c2)C=C1
InChIInChI=1S/C24H27ClFN3/c1-17-9-14-29(18(2)27-17)21-7-8-24(22(25)16-21)28-12-10-19(11-13-28)15-20-5-3-4-6-23(20)26/h3-9,14,16,18-19H,10-13,15H2,1-2H3
InChIKeyOWGLFYVIPAPXMX-UHFFFAOYSA-N
XLogP6.08
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.95
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[6-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]-3-pyridinyl]-2,4-dimethyl-2H-pyrimidine
CID 150642409
carbanide;1-(cyclopentylmethyl)-2-fluorobenzene;1-(cyclopentylmethyl)-2-methylbenzene;dichlorozirconium(2+);methane
CID 162271587
3-[3-chloro-4-[4-(1H-indol-4-ylmethyl)piperidin-1-yl]phenyl]-2,6-dimethylpyrimidin-4-one
CID 118188312
1-benzyl-4-[(2-fluorophenyl)methyl]piperidine;hydrochloride
CID 71321687
1-(cyclobutylmethyl)-2-fluorobenzene
CID 89050192
5-[[1-(2-chlorophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoic acid
CID 158693465
1-[2-chloro-4-(1,2,4-triazol-4-yl)phenyl]-4-methylpiperidine
CID 50896084
4-[4-[(2,4-difluorophenyl)methyl]piperidin-1-yl]-6-methylpyridin-3-amine
CID 170175766
5-chloro-N-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-N-methylpyrimidin-2-amine
CID 155981420
1-benzyl-3-[(2-fluorophenyl)methyl]pyrrolidine
CID 10614560
2-(4-benzylpiperidin-1-yl)-N-(2,6-difluorophenyl)-6-methylpyrimidin-4-amine
CID 112925852
ethane;1-fluoro-2-[(4-methylcyclohexyl)methyl]benzene;methoxymethane
CID 142810006

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine?
The IUPAC name of 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine (CID 151399914) is 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine.
What is the SMILES notation for 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine?
The canonical SMILES for 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine is CC1=NC(C)N(c2ccc(N3CCC(Cc4ccccc4F)CC3)c(Cl)c2)C=C1.
What is the InChIKey of 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine?
The InChIKey is OWGLFYVIPAPXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3/c1-17-9-14-29(18(2)27-17)21-7-8-24(22(25)16-21)28-12-10-19(11-13-28)15-20-5-3-4-6-23(20)26/h3-9,14,16,18-19H,10-13,15H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine?
1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine has a molecular weight of 411.95 g/mol, XLogP of 6.08, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[4-[(2-fluorophenyl)methyl]piperidin-1-yl]phenyl]-2,4-dimethyl-2H-pyrimidine is sourced from PubChem (CID 151399914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).