6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

C12H19N3OS — CID 114187837

IUPAC6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1cc(OCC)nc(C)n1
InChIInChI=1S/C12H19N3OS/c1-4-7-17-8-6-13-11-9-12(16-5-2)15-10(3)14-11/h4,9H,1,5-8H2,2-3H3,(H,13,14,15)
InChIKeyFZONTRDZCRPYMZ-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.51
Rot. Bonds8

About 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine

6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (PubChem CID 114187837) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
PubChem CID114187837
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
SMILESC=CCSCCNc1cc(OCC)nc(C)n1
InChIInChI=1S/C12H19N3OS/c1-4-7-17-8-6-13-11-9-12(16-5-2)15-10(3)14-11/h4,9H,1,5-8H2,2-3H3,(H,13,14,15)
InChIKeyFZONTRDZCRPYMZ-UHFFFAOYSA-N
XLogP2.51
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine (CID 114187837) is 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is C=CCSCCNc1cc(OCC)nc(C)n1.
What is the InChIKey of 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is FZONTRDZCRPYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-4-7-17-8-6-13-11-9-12(16-5-2)15-10(3)14-11/h4,9H,1,5-8H2,2-3H3,(H,13,14,15).
What are the key properties of 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine?
6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 253.37 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2-methyl-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 114187837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).