2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one

C29H35N3O — CID 155623826

IUPAC2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one
SMILESCc1ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccccc3[C@H]4C)c(C)c2=O)c(C)c1C
InChIInChI=1S/C29H35N3O/c1-18-11-12-26(20(3)19(18)2)32-23(6)30-27(21(4)28(32)33)31-15-13-29(14-16-31)17-24-9-7-8-10-25(24)22(29)5/h7-12,22H,13-17H2,1-6H3/t22-/m1/s1
InChIKeyRQWMOTWYOPONCM-JOCHJYFZSA-N
MW441.62 g/mol
LogP5.72
Rot. Bonds2

About 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one

2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one (PubChem CID 155623826) has the molecular formula C29H35N3O and a molecular weight of 441.62 g/mol. Its IUPAC name is 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one.

Molecular Properties

Compound Name2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one
PubChem CID155623826
Molecular FormulaC29H35N3O
Molecular Weight441.62 g/mol
Exact Mass441.28
IUPAC Name2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one
SMILESCc1ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccccc3[C@H]4C)c(C)c2=O)c(C)c1C
InChIInChI=1S/C29H35N3O/c1-18-11-12-26(20(3)19(18)2)32-23(6)30-27(21(4)28(32)33)31-15-13-29(14-16-31)17-24-9-7-8-10-25(24)22(29)5/h7-12,22H,13-17H2,1-6H3/t22-/m1/s1
InChIKeyRQWMOTWYOPONCM-JOCHJYFZSA-N
XLogP5.72
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297
6-[(1S)-1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one;bis(6-[(3S)-3-aminospiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one);bis(6-[(3R)-3-aminospiro[3H-furo[2,3-c]pyridine-2,4'-piperidine]-1'-yl]-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one)
CID 158484339
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
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
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
6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one
CID 155184185
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
4-[4-[4-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-6-oxopyrimidin-1-yl]-2,3-dichlorophenoxy]-N-methylbenzamide
CID 146364373
3-[4-(4-acetylphenoxy)-2,3-dichlorophenyl]-6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethylpyrimidin-4-one
CID 158100779

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one?
The IUPAC name of 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) is 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one.
What is the SMILES notation for 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one?
The canonical SMILES for 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one is Cc1ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccccc3[C@H]4C)c(C)c2=O)c(C)c1C.
What is the InChIKey of 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one?
The InChIKey is RQWMOTWYOPONCM-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H35N3O/c1-18-11-12-26(20(3)19(18)2)32-23(6)30-27(21(4)28(32)33)31-15-13-29(14-16-31)17-24-9-7-8-10-25(24)22(29)5/h7-12,22H,13-17H2,1-6H3/t22-/m1/s1.
What are the key properties of 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one?
2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one has a molecular weight of 441.62 g/mol, XLogP of 5.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-[(1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl]-3-(2,3,4-trimethylphenyl)pyrimidin-4-one is sourced from PubChem (CID 155623826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).