methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

C15H25N3O2S — CID 65040924

IUPACmethyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)(CSc1nc(C)c(C)c(C)n1)NC(C)C
InChIInChI=1S/C15H25N3O2S/c1-9(2)18-15(6,13(19)20-7)8-21-14-16-11(4)10(3)12(5)17-14/h9,18H,8H2,1-7H3
InChIKeyWIDPGPNXSCOHJI-UHFFFAOYSA-N
MW311.45 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate

methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (PubChem CID 65040924) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
PubChem CID65040924
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Namemethyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate
SMILESCOC(=O)C(C)(CSc1nc(C)c(C)c(C)n1)NC(C)C
InChIInChI=1S/C15H25N3O2S/c1-9(2)18-15(6,13(19)20-7)8-21-14-16-11(4)10(3)12(5)17-14/h9,18H,8H2,1-7H3
InChIKeyWIDPGPNXSCOHJI-UHFFFAOYSA-N
XLogP2.42
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The IUPAC name of methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate (CID 65040924) is methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The canonical SMILES for methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is COC(=O)C(C)(CSc1nc(C)c(C)c(C)n1)NC(C)C.
What is the InChIKey of methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
The InChIKey is WIDPGPNXSCOHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-9(2)18-15(6,13(19)20-7)8-21-14-16-11(4)10(3)12(5)17-14/h9,18H,8H2,1-7H3.
What are the key properties of methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate?
methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate has a molecular weight of 311.45 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(propan-2-ylamino)-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoate is sourced from PubChem (CID 65040924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).