[(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

C16H24N2O4S — CID 136702331

IUPAC[(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCO[C@@H]1CCCC[C@H]1OC(=O)CCc1c(C)nc(SC)[nH]c1=O
InChIInChI=1S/C16H24N2O4S/c1-10-11(15(20)18-16(17-10)23-3)8-9-14(19)22-13-7-5-4-6-12(13)21-2/h12-13H,4-9H2,1-3H3,(H,17,18,20)/t12-,13-/m1/s1
InChIKeyDDOHAXIGRDHLGV-CHWSQXEVSA-N
MW340.45 g/mol
LogP2.23
Rot. Bonds6

About [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate

[(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (PubChem CID 136702331) has the molecular formula C16H24N2O4S and a molecular weight of 340.45 g/mol. Its IUPAC name is [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.

Molecular Properties

Compound Name[(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
PubChem CID136702331
Molecular FormulaC16H24N2O4S
Molecular Weight340.45 g/mol
Exact Mass340.15
IUPAC Name[(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate
SMILESCO[C@@H]1CCCC[C@H]1OC(=O)CCc1c(C)nc(SC)[nH]c1=O
InChIInChI=1S/C16H24N2O4S/c1-10-11(15(20)18-16(17-10)23-3)8-9-14(19)22-13-7-5-4-6-12(13)21-2/h12-13H,4-9H2,1-3H3,(H,17,18,20)/t12-,13-/m1/s1
InChIKeyDDOHAXIGRDHLGV-CHWSQXEVSA-N
XLogP2.23
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The IUPAC name of [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate (CID 136702331) is [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate.
What is the SMILES notation for [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The canonical SMILES for [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is CO[C@@H]1CCCC[C@H]1OC(=O)CCc1c(C)nc(SC)[nH]c1=O.
What is the InChIKey of [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
The InChIKey is DDOHAXIGRDHLGV-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H24N2O4S/c1-10-11(15(20)18-16(17-10)23-3)8-9-14(19)22-13-7-5-4-6-12(13)21-2/h12-13H,4-9H2,1-3H3,(H,17,18,20)/t12-,13-/m1/s1.
What are the key properties of [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate?
[(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate has a molecular weight of 340.45 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-methoxycyclohexyl] 3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanoate is sourced from PubChem (CID 136702331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).