(1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C22H26N2O2S — CID 51418099

IUPAC(1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc(-c2cc(C)nc(S[C@@H]3C(=O)[C@H]4CC[C@]3(C)C4(C)C)n2)cc1
InChIInChI=1S/C22H26N2O2S/c1-13-12-17(14-6-8-15(26-5)9-7-14)24-20(23-13)27-19-18(25)16-10-11-22(19,4)21(16,2)3/h6-9,12,16,19H,10-11H2,1-5H3/t16-,19-,22+/m1/s1
InChIKeyTYYQZGMUYLJLMG-PERKRYKHSA-N
MW382.53 g/mol
LogP4.95
Rot. Bonds4

About (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 51418099) has the molecular formula C22H26N2O2S and a molecular weight of 382.53 g/mol. Its IUPAC name is (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID51418099
Molecular FormulaC22H26N2O2S
Molecular Weight382.53 g/mol
Exact Mass382.17
IUPAC Name(1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCOc1ccc(-c2cc(C)nc(S[C@@H]3C(=O)[C@H]4CC[C@]3(C)C4(C)C)n2)cc1
InChIInChI=1S/C22H26N2O2S/c1-13-12-17(14-6-8-15(26-5)9-7-14)24-20(23-13)27-19-18(25)16-10-11-22(19,4)21(16,2)3/h6-9,12,16,19H,10-11H2,1-5H3/t16-,19-,22+/m1/s1
InChIKeyTYYQZGMUYLJLMG-PERKRYKHSA-N
XLogP4.95
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one with MolForge

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Related Compounds

Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
N-hydroxy-6-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanamide
CID 162395259
N-hydroxy-7-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylheptanamide
CID 162534098
N-hydroxy-4-[4-(4-methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanamide
CID 162534199
2-(4-Methylbenzylthio)-4-(4-methoxyphenyl)-6-phenylpyrimidine
CID 162640173
4-Fluorophenyl 6-(4-methoxyphenyl)-4-methylpyrimidin-2-ylthio ketone
CID 4089108
2-[4-(4-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-phenylethanone
CID 126390105
2-[(4-Fluorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-6-methylpyrimidine
CID 126390846
2-[6-(4-Methoxyphenyl)-4-methylpyrimidin-2-ylthio]-1-phenylethan-1-one
CID 2332406
4-[4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylbutanoic acid
CID 162394908
6-[4-(4-Methoxyphenyl)-6-phenylpyrimidin-2-yl]sulfanylhexanoic acid
CID 162395258
4-(3-Methoxyphenyl)-6-(4-methoxyphenyl)-2-prop-2-enylsulfanylpyrimidine
CID 177698564

Frequently Asked Questions

What is the IUPAC name of (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 51418099) is (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is COc1ccc(-c2cc(C)nc(S[C@@H]3C(=O)[C@H]4CC[C@]3(C)C4(C)C)n2)cc1.
What is the InChIKey of (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is TYYQZGMUYLJLMG-PERKRYKHSA-N. The full InChI is InChI=1S/C22H26N2O2S/c1-13-12-17(14-6-8-15(26-5)9-7-14)24-20(23-13)27-19-18(25)16-10-11-22(19,4)21(16,2)3/h6-9,12,16,19H,10-11H2,1-5H3/t16-,19-,22+/m1/s1.
What are the key properties of (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 382.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4R)-3-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-4,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 51418099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).