methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate

C12H17N3O4S — CID 107776902

IUPACmethyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc(OC)nc(OC)n2)CC1
InChIInChI=1S/C12H17N3O4S/c1-17-8(16)6-12(4-5-12)7-20-11-14-9(18-2)13-10(15-11)19-3/h4-7H2,1-3H3
InChIKeyVXVSFLICCHRHRM-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.32
Rot. Bonds7

About methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107776902) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107776902
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Namemethyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSc2nc(OC)nc(OC)n2)CC1
InChIInChI=1S/C12H17N3O4S/c1-17-8(16)6-12(4-5-12)7-20-11-14-9(18-2)13-10(15-11)19-3/h4-7H2,1-3H3
InChIKeyVXVSFLICCHRHRM-UHFFFAOYSA-N
XLogP1.32
TPSA83.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777604
methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107778804
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
methyl 2-[1-(quinazolin-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107777058
2-[1-[(4,6-dimethoxypyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetic acid
CID 113292883
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778059
methyl 2-[1-[[4-(hydroxymethyl)phenyl]sulfanylmethyl]cyclopropyl]acetate
CID 114000490
methyl 2-[1-[(3-amino-5-methoxyphenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777187
methyl 2-[1-[(3-methylquinolin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777068
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887
6-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylic acid
CID 107777153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107776902) is methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSc2nc(OC)nc(OC)n2)CC1.
What is the InChIKey of methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is VXVSFLICCHRHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-17-8(16)6-12(4-5-12)7-20-11-14-9(18-2)13-10(15-11)19-3/h4-7H2,1-3H3.
What are the key properties of methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 299.35 g/mol, XLogP of 1.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107776902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).