3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

C23H31N3O2S — CID 17409874

IUPAC3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2c(C)nc(SC)nc2C)cc1
InChIInChI=1S/C23H31N3O2S/c1-16-20(17(2)25-23(24-16)29-4)13-14-22(27)26-15-7-5-6-8-21(26)18-9-11-19(28-3)12-10-18/h9-12,21H,5-8,13-15H2,1-4H3
InChIKeyKYPNEHPLARHXON-UHFFFAOYSA-N
MW413.59 g/mol
LogP4.90
Rot. Bonds6

About 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one

3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (PubChem CID 17409874) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
PubChem CID17409874
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
SMILESCOc1ccc(C2CCCCCN2C(=O)CCc2c(C)nc(SC)nc2C)cc1
InChIInChI=1S/C23H31N3O2S/c1-16-20(17(2)25-23(24-16)29-4)13-14-22(27)26-15-7-5-6-8-21(26)18-9-11-19(28-3)12-10-18/h9-12,21H,5-8,13-15H2,1-4H3
InChIKeyKYPNEHPLARHXON-UHFFFAOYSA-N
XLogP4.90
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethoxyphenyl)-1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 31797364
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 71939033
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
1-[2-(4-methoxyphenyl)azepan-1-yl]-4-(methylamino)butan-1-one
CID 119695939
methyl N-[3-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-3-oxopropyl]carbamate
CID 95310586
7-amino-1-[2-(4-methoxyphenyl)azepan-1-yl]heptan-1-one
CID 119695933
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-(1,3-benzothiazol-2-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 17408841
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(2R)-2-phenylazepan-1-yl]propan-1-one
CID 97313178
1-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 94149813

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The IUPAC name of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one (CID 17409874) is 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is COc1ccc(C2CCCCCN2C(=O)CCc2c(C)nc(SC)nc2C)cc1.
What is the InChIKey of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
The InChIKey is KYPNEHPLARHXON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-16-20(17(2)25-23(24-16)29-4)13-14-22(27)26-15-7-5-6-8-21(26)18-9-11-19(28-3)12-10-18/h9-12,21H,5-8,13-15H2,1-4H3.
What are the key properties of 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one?
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one has a molecular weight of 413.59 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-1-[2-(4-methoxyphenyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 17409874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).