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

C13H20N4O3S — CID 107778804

IUPACmethyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCCOc1nc(N)nc(SCC2(CC(=O)OC)CC2)n1
InChIInChI=1S/C13H20N4O3S/c1-3-6-20-11-15-10(14)16-12(17-11)21-8-13(4-5-13)7-9(18)19-2/h3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyJZKBVPXUQOGFSO-UHFFFAOYSA-N
MW312.40 g/mol
LogP1.68
Rot. Bonds8

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

methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107778804) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107778804
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Namemethyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCCCOc1nc(N)nc(SCC2(CC(=O)OC)CC2)n1
InChIInChI=1S/C13H20N4O3S/c1-3-6-20-11-15-10(14)16-12(17-11)21-8-13(4-5-13)7-9(18)19-2/h3-8H2,1-2H3,(H2,14,15,16,17)
InChIKeyJZKBVPXUQOGFSO-UHFFFAOYSA-N
XLogP1.68
TPSA100.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[1-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776902
methyl 2-[1-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777604
methyl 2-[1-[(2-amino-6-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 114000538
methyl 2-[1-[(4-methylpyrimidin-2-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777017
methyl 2-[1-(quinazolin-2-ylsulfanylmethyl)cyclopropyl]acetate
CID 107777058
methyl 2-[1-[(3-amino-6-carbamoyl-2-pyridinyl)sulfanylmethyl]cyclopropyl]acetate
CID 107778059
methyl 2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886259
methyl 2-[1-[(2-ethyl-6-oxo-1H-pyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107776887
methyl 2-[1-[(3,4-diaminophenyl)sulfanylmethyl]cyclopropyl]acetate
CID 107777302
methyl 2-[1-[(6-bromo-2-propylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107777569
methyl 2-[1-[(2-ethyl-6-hydrazinyl-5-methylpyrimidin-4-yl)sulfanylmethyl]cyclopropyl]acetate
CID 107778834
ethyl 2-[[1-(2-methoxy-2-oxoethyl)cyclopropyl]methylsulfanyl]pyridine-3-carboxylate
CID 107776900

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107778804) is methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate is CCCOc1nc(N)nc(SCC2(CC(=O)OC)CC2)n1.
What is the InChIKey of methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is JZKBVPXUQOGFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-3-6-20-11-15-10(14)16-12(17-11)21-8-13(4-5-13)7-9(18)19-2/h3-8H2,1-2H3,(H2,14,15,16,17).
What are the key properties of methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 312.40 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(4-amino-6-propoxy-1,3,5-triazin-2-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107778804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).