3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one

C23H31Cl2N3O — CID 155623757

IUPAC3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one
SMILESCc1c(N2CCCC(C)(CC(C)C)CC2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C23H31Cl2N3O/c1-15(2)14-23(5)10-7-12-27(13-11-23)21-16(3)22(29)28(17(4)26-21)19-9-6-8-18(24)20(19)25/h6,8-9,15H,7,10-14H2,1-5H3
InChIKeyOKYNLVJETXOQRS-UHFFFAOYSA-N
MW436.43 g/mol
LogP6.20
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one

3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one (PubChem CID 155623757) has the molecular formula C23H31Cl2N3O and a molecular weight of 436.43 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one
PubChem CID155623757
Molecular FormulaC23H31Cl2N3O
Molecular Weight436.43 g/mol
Exact Mass435.18
IUPAC Name3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one
SMILESCc1c(N2CCCC(C)(CC(C)C)CC2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O
InChIInChI=1S/C23H31Cl2N3O/c1-15(2)14-23(5)10-7-12-27(13-11-23)21-16(3)22(29)28(17(4)26-21)19-9-6-8-18(24)20(19)25/h6,8-9,15H,7,10-14H2,1-5H3
InChIKeyOKYNLVJETXOQRS-UHFFFAOYSA-N
XLogP6.20
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.43
LogP ≤ 56.20
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-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 161287827
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
(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
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
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4-one
CID 158026583
6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-5-methoxy-2-methylpyrimidin-4-one
CID 155184139
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one?
The IUPAC name of 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one (CID 155623757) is 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one?
The canonical SMILES for 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one is Cc1c(N2CCCC(C)(CC(C)C)CC2)nc(C)n(-c2cccc(Cl)c2Cl)c1=O.
What is the InChIKey of 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one?
The InChIKey is OKYNLVJETXOQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl2N3O/c1-15(2)14-23(5)10-7-12-27(13-11-23)21-16(3)22(29)28(17(4)26-21)19-9-6-8-18(24)20(19)25/h6,8-9,15H,7,10-14H2,1-5H3.
What are the key properties of 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one?
3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one has a molecular weight of 436.43 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one is sourced from PubChem (CID 155623757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).