2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C19H29N3O2S — CID 136832277

IUPAC2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n1
InChIInChI=1S/C19H29N3O2S/c1-5-6-13-7-15(23)21-17(20-13)25-10-16(24)22-12-19(4)9-14(22)8-18(2,3)11-19/h7,14H,5-6,8-12H2,1-4H3,(H,20,21,23)/t14-,19+/m1/s1
InChIKeyHHSMVTBXPRFIKH-KUHUBIRLSA-N
MW363.53 g/mol
LogP3.24
Rot. Bonds5

About 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 136832277) has the molecular formula C19H29N3O2S and a molecular weight of 363.53 g/mol. Its IUPAC name is 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID136832277
Molecular FormulaC19H29N3O2S
Molecular Weight363.53 g/mol
Exact Mass363.20
IUPAC Name2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n1
InChIInChI=1S/C19H29N3O2S/c1-5-6-13-7-15(23)21-17(20-13)25-10-16(24)22-12-19(4)9-14(22)8-18(2,3)11-19/h7,14H,5-6,8-12H2,1-4H3,(H,20,21,23)/t14-,19+/m1/s1
InChIKeyHHSMVTBXPRFIKH-KUHUBIRLSA-N
XLogP3.24
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135788762
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135500341
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135413053
6-ethyl-4-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]-1H-pyridin-2-one
CID 74235207
1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
CID 98511634
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
2-[2-[(1S,4S)-5-(2-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 169040508
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403598
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-methyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-phenylacetamide
CID 135445460
[2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761904

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 136832277) is 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)N2C[C@@]3(C)C[C@H]2CC(C)(C)C3)n1.
What is the InChIKey of 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is HHSMVTBXPRFIKH-KUHUBIRLSA-N. The full InChI is InChI=1S/C19H29N3O2S/c1-5-6-13-7-15(23)21-17(20-13)25-10-16(24)22-12-19(4)9-14(22)8-18(2,3)11-19/h7,14H,5-6,8-12H2,1-4H3,(H,20,21,23)/t14-,19+/m1/s1.
What are the key properties of 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 363.53 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136832277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).