6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine

C14H15N3O3S — CID 80874544

IUPAC6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCNc1cc(Oc2ccc3c(c2)OCO3)nc(SC)n1
InChIInChI=1S/C14H15N3O3S/c1-3-15-12-7-13(17-14(16-12)21-2)20-9-4-5-10-11(6-9)19-8-18-10/h4-7H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyMDQZDRTXNVYTHD-UHFFFAOYSA-N
MW305.36 g/mol
LogP3.15
Rot. Bonds5

About 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine

6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine (PubChem CID 80874544) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
PubChem CID80874544
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
SMILESCCNc1cc(Oc2ccc3c(c2)OCO3)nc(SC)n1
InChIInChI=1S/C14H15N3O3S/c1-3-15-12-7-13(17-14(16-12)21-2)20-9-4-5-10-11(6-9)19-8-18-10/h4-7H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyMDQZDRTXNVYTHD-UHFFFAOYSA-N
XLogP3.15
TPSA65.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-(1,3-benzodioxol-5-yloxy)-N,2-diethylpyrimidin-4-amine
CID 80938863
6-(1,3-benzodioxol-5-yloxy)-N,2-dimethylpyrimidin-4-amine
CID 80882204
N-ethyl-6-(2-methoxyphenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 80869840
N-ethyl-6-(5-fluoro-2-methylphenoxy)-2-methylsulfanylpyrimidin-4-amine
CID 102989125
6-(2,5-dichlorophenoxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 80862821
N-ethyl-2-methylsulfanyl-6-propoxypyrimidin-4-amine
CID 80865847
4-(1,3-benzodioxol-5-yloxy)-2-[(3,5-difluorophenyl)methylsulfanyl]-6-methylpyrimidine
CID 46154792
N-ethyl-6-[(5-methyl-1H-pyrazol-3-yl)oxy]-2-methylsulfanylpyrimidin-4-amine
CID 81341322
N-ethyl-6-[(2-methyl-3-pyridinyl)oxy]-2-methylsulfanylpyrimidin-4-amine
CID 80882701
[4-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxyphenyl]methanol
CID 80879432
6-(5-bromo-2-methylphenoxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 107287439
6-(2,2-difluoroethoxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine
CID 82010545

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine (CID 80874544) is 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine is CCNc1cc(Oc2ccc3c(c2)OCO3)nc(SC)n1.
What is the InChIKey of 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is MDQZDRTXNVYTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c1-3-15-12-7-13(17-14(16-12)21-2)20-9-4-5-10-11(6-9)19-8-18-10/h4-7H,3,8H2,1-2H3,(H,15,16,17).
What are the key properties of 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine?
6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 305.36 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-benzodioxol-5-yloxy)-N-ethyl-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 80874544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).