4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine

C12H20N4OS — CID 114187281

IUPAC4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine
SMILESC=CCSCCNc1ncnc(OCCC)c1N
InChIInChI=1S/C12H20N4OS/c1-3-6-17-12-10(13)11(15-9-16-12)14-5-8-18-7-4-2/h4,9H,2-3,5-8,13H2,1H3,(H,14,15,16)
InChIKeySAMSUUZHOHFINU-UHFFFAOYSA-N
MW268.39 g/mol
LogP2.18
Rot. Bonds9

About 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine

4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine (PubChem CID 114187281) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine
PubChem CID114187281
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine
SMILESC=CCSCCNc1ncnc(OCCC)c1N
InChIInChI=1S/C12H20N4OS/c1-3-6-17-12-10(13)11(15-9-16-12)14-5-8-18-7-4-2/h4,9H,2-3,5-8,13H2,1H3,(H,14,15,16)
InChIKeySAMSUUZHOHFINU-UHFFFAOYSA-N
XLogP2.18
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-ethoxy-5-N,5-N-dipropyl-2-propylsulfanylpyrimidine-4,5-diamine
CID 53392628
6-ethoxy-5-N,5-N-bis(2-methoxyethyl)-2-(2-methoxyethylsulfanyl)pyrimidine-4,5-diamine
CID 53392629
6-(2-methylsulfanylethoxy)-N-propan-2-ylpyrimidin-4-amine
CID 172434025
6-Ethoxy-N4-(2-fluoroethyl)pyrimidine-4,5-diamine
CID 45093874
6-propan-2-yloxy-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 80136297
6-propoxy-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 80136298
6-ethoxy-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 80136677
6-ethoxy-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,5-diamine
CID 80138725
6-ethoxy-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine
CID 80138832
6-propan-2-yloxy-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 80141050
6-propoxy-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,5-diamine
CID 80141143
6-propan-2-yloxy-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,5-diamine
CID 80141416

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine?
The IUPAC name of 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine (CID 114187281) is 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine?
The canonical SMILES for 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine is C=CCSCCNc1ncnc(OCCC)c1N.
What is the InChIKey of 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine?
The InChIKey is SAMSUUZHOHFINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-3-6-17-12-10(13)11(15-9-16-12)14-5-8-18-7-4-2/h4,9H,2-3,5-8,13H2,1H3,(H,14,15,16).
What are the key properties of 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine?
4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine has a molecular weight of 268.39 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-prop-2-enylsulfanylethyl)-6-propoxypyrimidine-4,5-diamine is sourced from PubChem (CID 114187281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).