6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine

C11H18ClN3S — CID 63959272

IUPAC6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCCCSC
InChIInChI=1S/C11H18ClN3S/c1-3-5-9-10(12)14-8-15-11(9)13-6-4-7-16-2/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyXVHMKPCHKGBRGZ-UHFFFAOYSA-N
MW259.81 g/mol
LogP3.25
Rot. Bonds7

About 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine

6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine (PubChem CID 63959272) has the molecular formula C11H18ClN3S and a molecular weight of 259.81 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine
PubChem CID63959272
Molecular FormulaC11H18ClN3S
Molecular Weight259.81 g/mol
Exact Mass259.09
IUPAC Name6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1NCCCSC
InChIInChI=1S/C11H18ClN3S/c1-3-5-9-10(12)14-8-15-11(9)13-6-4-7-16-2/h8H,3-7H2,1-2H3,(H,13,14,15)
InChIKeyXVHMKPCHKGBRGZ-UHFFFAOYSA-N
XLogP3.25
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.81
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine (CID 63959272) is 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine is CCCc1c(Cl)ncnc1NCCCSC.
What is the InChIKey of 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine?
The InChIKey is XVHMKPCHKGBRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3S/c1-3-5-9-10(12)14-8-15-11(9)13-6-4-7-16-2/h8H,3-7H2,1-2H3,(H,13,14,15).
What are the key properties of 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine?
6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine has a molecular weight of 259.81 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfanylpropyl)-5-propylpyrimidin-4-amine is sourced from PubChem (CID 63959272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).