[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

C24H30ClFN4O — CID 152952372

IUPAC[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(CCc2ccc(Cl)c(F)c2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H30ClFN4O/c1-17-22(8-6-18-5-7-20(25)21(26)15-18)27-16-28-23(17)24(31)30-13-9-19(10-14-30)29-11-3-2-4-12-29/h5,7,15-16,19H,2-4,6,8-14H2,1H3
InChIKeyUOYLGBDNRDJZNR-UHFFFAOYSA-N
MW444.98 g/mol
LogP4.45
Rot. Bonds5

About [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone

[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (PubChem CID 152952372) has the molecular formula C24H30ClFN4O and a molecular weight of 444.98 g/mol. Its IUPAC name is [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
PubChem CID152952372
Molecular FormulaC24H30ClFN4O
Molecular Weight444.98 g/mol
Exact Mass444.21
IUPAC Name[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
SMILESCc1c(CCc2ccc(Cl)c(F)c2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H30ClFN4O/c1-17-22(8-6-18-5-7-20(25)21(26)15-18)27-16-28-23(17)24(31)30-13-9-19(10-14-30)29-11-3-2-4-12-29/h5,7,15-16,19H,2-4,6,8-14H2,1H3
InChIKeyUOYLGBDNRDJZNR-UHFFFAOYSA-N
XLogP4.45
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.98
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimidine-4-carboxamide, 64
CID 44520959
Pyrimidine-4-carboxamide, 66
CID 44520960
[4-(4-chlorophenyl)phenyl]-[(2S)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
CID 15950992
4-[4-[5-[2-(6-Amino-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-chloro-6-fluorobenzoyl]-1-methylpiperazin-2-one
CID 58073014
1-[4-[(4-Chloro-2-fluorophenyl)-pyrimidin-5-ylmethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 56658922
[2-[6-(3-Chlorophenyl)-4-methyl-3-pyridinyl]pyrrolidin-1-yl]-pyrimidin-4-ylmethanone
CID 56666999
[4-[4-(4-Chlorophenyl)-5-phenyl-pyrimidin-2-yl]-4,9-diazaspiro[5.5]undecan-9-yl]-phenyl-methanone
CID 73891089
[4-(4-chlorophenyl)phenyl]-[(2R)-2-methyl-4-pyrimidin-2-ylpiperazin-1-yl]methanone
CID 118709001
N-(1-cyclohexylpiperidin-4-yl)-6-(2,4-difluorophenyl)pyrimidine-4-carboxamide
CID 162655850
7-{[2-Chloro-3-(trifluoromethyl)phenyl]carbonyl}-4-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine
CID 86281292
[2-chloro-3-(trifluoromethyl)phenyl]-[4-(6-fluoropyridin-2-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]methanone
CID 90407666
2-[[2-(4-Chlorophenyl)-2-oxoethyl]amino]-6-(5-fluoropyrimidin-4-yl)-3-methyl-1,3-diazinan-4-one
CID 91799583

Frequently Asked Questions

What is the IUPAC name of [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone (CID 152952372) is [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is Cc1c(CCc2ccc(Cl)c(F)c2)ncnc1C(=O)N1CCC(N2CCCCC2)CC1.
What is the InChIKey of [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is UOYLGBDNRDJZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN4O/c1-17-22(8-6-18-5-7-20(25)21(26)15-18)27-16-28-23(17)24(31)30-13-9-19(10-14-30)29-11-3-2-4-12-29/h5,7,15-16,19H,2-4,6,8-14H2,1H3.
What are the key properties of [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone?
[6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 444.98 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(4-chloro-3-fluorophenyl)ethyl]-5-methylpyrimidin-4-yl]-(4-piperidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 152952372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).