1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine

C13H23N3S — CID 65137031

IUPAC1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(CSCC(C)C)nc1
InChIInChI=1S/C13H23N3S/c1-4-12(14)5-11-6-15-13(16-7-11)9-17-8-10(2)3/h6-7,10,12H,4-5,8-9,14H2,1-3H3
InChIKeyKCPJQJPECWHALQ-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.65
Rot. Bonds7

About 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine

1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine (PubChem CID 65137031) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine
PubChem CID65137031
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(N)Cc1cnc(CSCC(C)C)nc1
InChIInChI=1S/C13H23N3S/c1-4-12(14)5-11-6-15-13(16-7-11)9-17-8-10(2)3/h6-7,10,12H,4-5,8-9,14H2,1-3H3
InChIKeyKCPJQJPECWHALQ-UHFFFAOYSA-N
XLogP2.65
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine?
The IUPAC name of 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine (CID 65137031) is 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine.
What is the SMILES notation for 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine?
The canonical SMILES for 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine is CCC(N)Cc1cnc(CSCC(C)C)nc1.
What is the InChIKey of 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine?
The InChIKey is KCPJQJPECWHALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-12(14)5-11-6-15-13(16-7-11)9-17-8-10(2)3/h6-7,10,12H,4-5,8-9,14H2,1-3H3.
What are the key properties of 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine?
1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropylsulfanylmethyl)pyrimidin-5-yl]butan-2-amine is sourced from PubChem (CID 65137031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).