1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine

C12H21N3S — CID 65133488

IUPAC1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine
SMILESCCC(N)Cc1ccnc(CSC(C)C)n1
InChIInChI=1S/C12H21N3S/c1-4-10(13)7-11-5-6-14-12(15-11)8-16-9(2)3/h5-6,9-10H,4,7-8,13H2,1-3H3
InChIKeyAHPRXYLHFRPZTE-UHFFFAOYSA-N
MW239.39 g/mol
LogP2.40
Rot. Bonds6

About 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine

1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine (PubChem CID 65133488) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine
PubChem CID65133488
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine
SMILESCCC(N)Cc1ccnc(CSC(C)C)n1
InChIInChI=1S/C12H21N3S/c1-4-10(13)7-11-5-6-14-12(15-11)8-16-9(2)3/h5-6,9-10H,4,7-8,13H2,1-3H3
InChIKeyAHPRXYLHFRPZTE-UHFFFAOYSA-N
XLogP2.40
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine?
The IUPAC name of 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine (CID 65133488) is 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine.
What is the SMILES notation for 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine?
The canonical SMILES for 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine is CCC(N)Cc1ccnc(CSC(C)C)n1.
What is the InChIKey of 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine?
The InChIKey is AHPRXYLHFRPZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-4-10(13)7-11-5-6-14-12(15-11)8-16-9(2)3/h5-6,9-10H,4,7-8,13H2,1-3H3.
What are the key properties of 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine?
1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine has a molecular weight of 239.39 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(propan-2-ylsulfanylmethyl)pyrimidin-4-yl]butan-2-amine is sourced from PubChem (CID 65133488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).