methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

C12H17N3O2S — CID 114000538

IUPACmethyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C)nc(N)n2)CC1
InChIInChI=1S/C12H17N3O2S/c1-8-5-9(15-11(13)14-8)18-7-12(3-4-12)6-10(16)17-2/h5H,3-4,6-7H2,1-2H3,(H2,13,14,15)
InChIKeyYQLHUJMAKMBNIT-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.80
Rot. Bonds5

About methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 114000538) has the molecular formula C12H17N3O2S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID114000538
Molecular FormulaC12H17N3O2S
Molecular Weight267.35 g/mol
Exact Mass267.10
IUPAC Namemethyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2cc(C)nc(N)n2)CC1
InChIInChI=1S/C12H17N3O2S/c1-8-5-9(15-11(13)14-8)18-7-12(3-4-12)6-10(16)17-2/h5H,3-4,6-7H2,1-2H3,(H2,13,14,15)
InChIKeyYQLHUJMAKMBNIT-UHFFFAOYSA-N
XLogP1.80
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(2-amino-6-methylpyrimidin-4-yl)sulfanylacetate
CID 742811
methyl 3-(2-amino-6-methylpyrimidin-4-yl)sulfanylpropanoate
CID 112724335
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887
methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107778793
methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776851
methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777569
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776846
methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107778804
methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778059
2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-4-carboxylic acid
CID 107777155

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate (CID 114000538) is methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2cc(C)nc(N)n2)CC1.
What is the InChIKey of methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is YQLHUJMAKMBNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S/c1-8-5-9(15-11(13)14-8)18-7-12(3-4-12)6-10(16)17-2/h5H,3-4,6-7H2,1-2H3,(H2,13,14,15).
What are the key properties of methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 267.35 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 114000538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).