3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one

C20H26ClN3O — CID 161287827

IUPAC3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
SMILESCc1cccc(-n2c(C)nc(N3CCC(C)(C)CC3)c(C)c2=O)c1Cl
InChIInChI=1S/C20H26ClN3O/c1-13-7-6-8-16(17(13)21)24-15(3)22-18(14(2)19(24)25)23-11-9-20(4,5)10-12-23/h6-8H,9-12H2,1-5H3
InChIKeyMNVHYXHAPXWIFY-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.44
Rot. Bonds2

About 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one

3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one (PubChem CID 161287827) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
PubChem CID161287827
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC Name3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
SMILESCc1cccc(-n2c(C)nc(N3CCC(C)(C)CC3)c(C)c2=O)c1Cl
InChIInChI=1S/C20H26ClN3O/c1-13-7-6-8-16(17(13)21)24-15(3)22-18(14(2)19(24)25)23-11-9-20(4,5)10-12-23/h6-8H,9-12H2,1-5H3
InChIKeyMNVHYXHAPXWIFY-UHFFFAOYSA-N
XLogP4.44
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 158112369
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165316
6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297
3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one
CID 155623757
6-[(3R,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 162369004
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 157300798
6-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrol-5-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155204021
3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 155709861
3-(2-chloro-3-methylphenyl)-2-methylquinazolin-4-one
CID 3031678
(R)-N-[(3R)-1'-[1-(2,3-dichlorophenyl)-2,5-dimethyl-6-oxopyrimidin-4-yl]spiro[3H-1-benzofuran-2,4'-piperidine]-3-yl]-2-methylpropane-2-sulfinamide
CID 155165249
2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one
CID 155623826
6-[(3aR,6aS)-3a,5-diethyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155623754

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one?
The IUPAC name of 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one (CID 161287827) is 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one?
The canonical SMILES for 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one is Cc1cccc(-n2c(C)nc(N3CCC(C)(C)CC3)c(C)c2=O)c1Cl.
What is the InChIKey of 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one?
The InChIKey is MNVHYXHAPXWIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-13-7-6-8-16(17(13)21)24-15(3)22-18(14(2)19(24)25)23-11-9-20(4,5)10-12-23/h6-8H,9-12H2,1-5H3.
What are the key properties of 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one?
3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one has a molecular weight of 359.90 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one is sourced from PubChem (CID 161287827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).