methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate

C13H19N3O2S — CID 79633907

IUPACmethyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2ccncn2)C1
InChIInChI=1S/C13H19N3O2S/c1-14-13(12(17)18-2)6-3-4-10(8-13)19-11-5-7-15-9-16-11/h5,7,9-10,14H,3-4,6,8H2,1-2H3
InChIKeyGWZBHNKAWPBRLK-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.64
Rot. Bonds4

About methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate

methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate (PubChem CID 79633907) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
PubChem CID79633907
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Namemethyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate
SMILESCNC1(C(=O)OC)CCCC(Sc2ccncn2)C1
InChIInChI=1S/C13H19N3O2S/c1-14-13(12(17)18-2)6-3-4-10(8-13)19-11-5-7-15-9-16-11/h5,7,9-10,14H,3-4,6,8H2,1-2H3
InChIKeyGWZBHNKAWPBRLK-UHFFFAOYSA-N
XLogP1.64
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate (CID 79633907) is methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate is CNC1(C(=O)OC)CCCC(Sc2ccncn2)C1.
What is the InChIKey of methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate?
The InChIKey is GWZBHNKAWPBRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-14-13(12(17)18-2)6-3-4-10(8-13)19-11-5-7-15-9-16-11/h5,7,9-10,14H,3-4,6,8H2,1-2H3.
What are the key properties of methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate?
methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate has a molecular weight of 281.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(methylamino)-3-pyrimidin-4-ylsulfanylcyclohexane-1-carboxylate is sourced from PubChem (CID 79633907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).