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

C13H23N3S — CID 107762445

IUPAC1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(C)CSc1ncc(CC(N)CC)cn1
InChIInChI=1S/C13H23N3S/c1-4-10(3)9-17-13-15-7-11(8-16-13)6-12(14)5-2/h7-8,10,12H,4-6,9,14H2,1-3H3
InChIKeyAYUKYEJJGVQDRH-UHFFFAOYSA-N
MW253.41 g/mol
LogP2.89
Rot. Bonds7

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

1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine (PubChem CID 107762445) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine.

Molecular Properties

Compound Name1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine
PubChem CID107762445
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine
SMILESCCC(C)CSc1ncc(CC(N)CC)cn1
InChIInChI=1S/C13H23N3S/c1-4-10(3)9-17-13-15-7-11(8-16-13)6-12(14)5-2/h7-8,10,12H,4-6,9,14H2,1-3H3
InChIKeyAYUKYEJJGVQDRH-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine?
The IUPAC name of 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine (CID 107762445) is 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine.
What is the SMILES notation for 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine?
The canonical SMILES for 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine is CCC(C)CSc1ncc(CC(N)CC)cn1.
What is the InChIKey of 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine?
The InChIKey is AYUKYEJJGVQDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-4-10(3)9-17-13-15-7-11(8-16-13)6-12(14)5-2/h7-8,10,12H,4-6,9,14H2,1-3H3.
What are the key properties of 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine?
1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine has a molecular weight of 253.41 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylbutylsulfanyl)pyrimidin-5-yl]butan-2-amine is sourced from PubChem (CID 107762445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).