3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

C25H28ClN3O2 — CID 155709861

IUPAC3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)C3)nc(C)n(-c2ccc3ccccc3c2Cl)c1=O
InChIInChI=1S/C25H28ClN3O2/c1-16-14-25(15-31-16)10-12-28(13-11-25)23-17(2)24(30)29(18(3)27-23)21-9-8-19-6-4-5-7-20(19)22(21)26/h4-9,16H,10-15H2,1-3H3/t16-/m0/s1
InChIKeyYLHNVNSSHOYEFZ-INIZCTEOSA-N
MW437.97 g/mol
LogP5.05
Rot. Bonds2

About 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one

3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one (PubChem CID 155709861) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
PubChem CID155709861
Molecular FormulaC25H28ClN3O2
Molecular Weight437.97 g/mol
Exact Mass437.19
IUPAC Name3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
SMILESCc1c(N2CCC3(CC2)CO[C@@H](C)C3)nc(C)n(-c2ccc3ccccc3c2Cl)c1=O
InChIInChI=1S/C25H28ClN3O2/c1-16-14-25(15-31-16)10-12-28(13-11-25)23-17(2)24(30)29(18(3)27-23)21-9-8-19-6-4-5-7-20(19)22(21)26/h4-9,16H,10-15H2,1-3H3/t16-/m0/s1
InChIKeyYLHNVNSSHOYEFZ-INIZCTEOSA-N
XLogP5.05
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.97
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-chloro-3-methylphenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 161287827
3-(2,3-dichlorophenyl)-6-(4,4-dimethylpiperidin-1-yl)-2,5-dimethylpyrimidin-4-one
CID 158112369
6-(2-amino-6-azaspiro[2.5]octan-6-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165297
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2,5-dimethylpyrimidin-4-one
CID 155165316
6-[(4S)-4-amino-2-oxa-8-azaspiro[4.5]decan-8-yl]-2,5-dimethyl-3-naphthalen-2-ylpyrimidin-4-one
CID 155184185
3-(2,3-dichlorophenyl)-2,5-dimethyl-6-[4-methyl-4-(2-methylpropyl)azepan-1-yl]pyrimidin-4-one
CID 155623757
6-amino-5-(2-chlorophenyl)-3-methyl-2-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one
CID 145210047
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
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-[(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

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The IUPAC name of 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) is 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one.
What is the SMILES notation for 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The canonical SMILES for 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is Cc1c(N2CCC3(CC2)CO[C@@H](C)C3)nc(C)n(-c2ccc3ccccc3c2Cl)c1=O.
What is the InChIKey of 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
The InChIKey is YLHNVNSSHOYEFZ-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-16-14-25(15-31-16)10-12-28(13-11-25)23-17(2)24(30)29(18(3)27-23)21-9-8-19-6-4-5-7-20(19)22(21)26/h4-9,16H,10-15H2,1-3H3/t16-/m0/s1.
What are the key properties of 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one?
3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one has a molecular weight of 437.97 g/mol, XLogP of 5.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloronaphthalen-2-yl)-2,5-dimethyl-6-[(3S)-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrimidin-4-one is sourced from PubChem (CID 155709861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).