methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate

C14H22N2O2S — CID 133408669

IUPACmethyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(C(C)C)nc(C(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-8(2)11-7-12(16-13(15-11)9(3)4)19-10(5)14(17)18-6/h7-10H,1-6H3
InChIKeyCOJNGGGZJCCXOV-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.38
Rot. Bonds5

About methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate

methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate (PubChem CID 133408669) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate
PubChem CID133408669
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate
SMILESCOC(=O)C(C)Sc1cc(C(C)C)nc(C(C)C)n1
InChIInChI=1S/C14H22N2O2S/c1-8(2)11-7-12(16-13(15-11)9(3)4)19-10(5)14(17)18-6/h7-10H,1-6H3
InChIKeyCOJNGGGZJCCXOV-UHFFFAOYSA-N
XLogP3.38
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-(2,6-dimethylpyrimidin-4-yl)sulfanylpropanoate
CID 51934014
N-tert-butyl-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanamide
CID 17417079
2-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]propanoic acid
CID 122058289
methyl 2-[(6-amino-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80961310
methyl 2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpropanoate
CID 42796681
methyl 2-[(6-chloro-2-propan-2-ylpyrimidin-4-yl)amino]-3-methylbutanoate
CID 80953741
methyl (2S)-2-[(4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135939260
methyl 2-methyl-3-(4-methyl-6-propan-2-ylpyrimidin-2-yl)sulfanylpropanoate
CID 113491446
2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanyl-4,5-dimethyl-1,3-oxazole
CID 133408625
(2R)-N-[(4-fluorophenyl)methyl]-2-(6-methyl-2-propan-2-ylpyrimidin-4-yl)sulfanylpropanamide
CID 41095797
methyl 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanoate
CID 60711654
methyl 2-(5-amino-2,4-difluorophenyl)sulfanylpropanoate
CID 139690013

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate (CID 133408669) is methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate is COC(=O)C(C)Sc1cc(C(C)C)nc(C(C)C)n1.
What is the InChIKey of methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate?
The InChIKey is COJNGGGZJCCXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-8(2)11-7-12(16-13(15-11)9(3)4)19-10(5)14(17)18-6/h7-10H,1-6H3.
What are the key properties of methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate?
methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate has a molecular weight of 282.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-di(propan-2-yl)pyrimidin-4-yl]sulfanylpropanoate is sourced from PubChem (CID 133408669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).