4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one

C15H20N2O2S — CID 136883863

IUPAC4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(S[C@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)n1
InChIInChI=1S/C15H20N2O2S/c1-8-7-10(18)17-13(16-8)20-12-11(19)9-5-6-15(12,4)14(9,2)3/h7,9,12H,5-6H2,1-4H3,(H,16,17,18)/t9-,12+,15-/m1/s1
InChIKeyNSKXQCMSMZDGBU-MURWCNHISA-N
MW292.40 g/mol
LogP2.56
Rot. Bonds2

About 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one

4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one (PubChem CID 136883863) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
PubChem CID136883863
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(S[C@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)n1
InChIInChI=1S/C15H20N2O2S/c1-8-7-10(18)17-13(16-8)20-12-11(19)9-5-6-15(12,4)14(9,2)3/h7,9,12H,5-6H2,1-4H3,(H,16,17,18)/t9-,12+,15-/m1/s1
InChIKeyNSKXQCMSMZDGBU-MURWCNHISA-N
XLogP2.56
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one (CID 136883863) is 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(S[C@H]2C(=O)[C@H]3CC[C@@]2(C)C3(C)C)n1.
What is the InChIKey of 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is NSKXQCMSMZDGBU-MURWCNHISA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-8-7-10(18)17-13(16-8)20-12-11(19)9-5-6-15(12,4)14(9,2)3/h7,9,12H,5-6H2,1-4H3,(H,16,17,18)/t9-,12+,15-/m1/s1.
What are the key properties of 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 292.40 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(1S,2R,4S)-1,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136883863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).