methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate

C15H21N3O2S — CID 107778793

IUPACmethyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate
SMILESCNc1cc(SCC2(CC(=O)OC)CC2)nc(C2CC2)n1
InChIInChI=1S/C15H21N3O2S/c1-16-11-7-12(18-14(17-11)10-3-4-10)21-9-15(5-6-15)8-13(19)20-2/h7,10H,3-6,8-9H2,1-2H3,(H,16,17,18)
InChIKeyNYJSPGZWMIRMJU-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.83
Rot. Bonds7

About methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778793) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778793
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate
SMILESCNc1cc(SCC2(CC(=O)OC)CC2)nc(C2CC2)n1
InChIInChI=1S/C15H21N3O2S/c1-16-11-7-12(18-14(17-11)10-3-4-10)21-9-15(5-6-15)8-13(19)20-2/h7,10H,3-6,8-9H2,1-2H3,(H,16,17,18)
InChIKeyNYJSPGZWMIRMJU-UHFFFAOYSA-N
XLogP2.83
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-cyclopropyl-6-ethylsulfanyl-N-methylpyrimidin-4-amine
CID 80962555
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887
methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777569
methyl 2-[1-[(6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776846
methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776902
6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777153
methyl 2-[1-[(3-cyano-2,6-dimethyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107776851
methyl 2-[1-[(2-hydrazinyl-4-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778835
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
methyl 2-[1-[(3-methylquinolin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777068
methyl 2-[1-[[2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate
CID 107778818

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate (CID 107778793) is methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate is CNc1cc(SCC2(CC(=O)OC)CC2)nc(C2CC2)n1.
What is the InChIKey of methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is NYJSPGZWMIRMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-16-11-7-12(18-14(17-11)10-3-4-10)21-9-15(5-6-15)8-13(19)20-2/h7,10H,3-6,8-9H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 307.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[2-cyclopropyl-6-(methylamino)pyrimidin-4-yl]sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).