4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine

C13H22ClN3S — CID 112663645

IUPAC4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine
SMILESCSCC(C)N(C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C13H22ClN3S/c1-9(2)13-15-7-12(11(6-14)16-13)17(4)10(3)8-18-5/h7,9-10H,6,8H2,1-5H3
InChIKeyXJODIWLHQOYGJL-UHFFFAOYSA-N
MW287.86 g/mol
LogP3.53
Rot. Bonds6

About 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine

4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine (PubChem CID 112663645) has the molecular formula C13H22ClN3S and a molecular weight of 287.86 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine
PubChem CID112663645
Molecular FormulaC13H22ClN3S
Molecular Weight287.86 g/mol
Exact Mass287.12
IUPAC Name4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine
SMILESCSCC(C)N(C)c1cnc(C(C)C)nc1CCl
InChIInChI=1S/C13H22ClN3S/c1-9(2)13-15-7-12(11(6-14)16-13)17(4)10(3)8-18-5/h7,9-10H,6,8H2,1-5H3
InChIKeyXJODIWLHQOYGJL-UHFFFAOYSA-N
XLogP3.53
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.86
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine (CID 112663645) is 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine is CSCC(C)N(C)c1cnc(C(C)C)nc1CCl.
What is the InChIKey of 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine?
The InChIKey is XJODIWLHQOYGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3S/c1-9(2)13-15-7-12(11(6-14)16-13)17(4)10(3)8-18-5/h7,9-10H,6,8H2,1-5H3.
What are the key properties of 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine?
4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine has a molecular weight of 287.86 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)-2-propan-2-ylpyrimidin-5-amine is sourced from PubChem (CID 112663645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).