5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine

C17H28ClN3S — CID 19892110

IUPAC5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine
SMILESC=CCSCCCCCCCCNc1ncnc(CC)c1Cl
InChIInChI=1S/C17H28ClN3S/c1-3-12-22-13-10-8-6-5-7-9-11-19-17-16(18)15(4-2)20-14-21-17/h3,14H,1,4-13H2,2H3,(H,19,20,21)
InChIKeyIZPVMJCQJYYYAR-UHFFFAOYSA-N
MW341.95 g/mol
LogP5.36
Rot. Bonds13

About 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine

5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine (PubChem CID 19892110) has the molecular formula C17H28ClN3S and a molecular weight of 341.95 g/mol. Its IUPAC name is 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine
PubChem CID19892110
Molecular FormulaC17H28ClN3S
Molecular Weight341.95 g/mol
Exact Mass341.17
IUPAC Name5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine
SMILESC=CCSCCCCCCCCNc1ncnc(CC)c1Cl
InChIInChI=1S/C17H28ClN3S/c1-3-12-22-13-10-8-6-5-7-9-11-19-17-16(18)15(4-2)20-14-21-17/h3,14H,1,4-13H2,2H3,(H,19,20,21)
InChIKeyIZPVMJCQJYYYAR-UHFFFAOYSA-N
XLogP5.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.95
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine?
The IUPAC name of 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine (CID 19892110) is 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine.
What is the SMILES notation for 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine?
The canonical SMILES for 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine is C=CCSCCCCCCCCNc1ncnc(CC)c1Cl.
What is the InChIKey of 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine?
The InChIKey is IZPVMJCQJYYYAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3S/c1-3-12-22-13-10-8-6-5-7-9-11-19-17-16(18)15(4-2)20-14-21-17/h3,14H,1,4-13H2,2H3,(H,19,20,21).
What are the key properties of 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine?
5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine has a molecular weight of 341.95 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-ethyl-N-(8-prop-2-enylsulfanyloctyl)pyrimidin-4-amine is sourced from PubChem (CID 19892110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).