5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine

C9H12BrN3S — CID 130710649

IUPAC5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine
SMILESCC1SCCC1Nc1ncncc1Br
InChIInChI=1S/C9H12BrN3S/c1-6-8(2-3-14-6)13-9-7(10)4-11-5-12-9/h4-6,8H,2-3H2,1H3,(H,11,12,13)
InChIKeyRKKDINGKOIKRIJ-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.55
Rot. Bonds2

About 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine

5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine (PubChem CID 130710649) has the molecular formula C9H12BrN3S and a molecular weight of 274.19 g/mol. Its IUPAC name is 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine
PubChem CID130710649
Molecular FormulaC9H12BrN3S
Molecular Weight274.19 g/mol
Exact Mass272.99
IUPAC Name5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine
SMILESCC1SCCC1Nc1ncncc1Br
InChIInChI=1S/C9H12BrN3S/c1-6-8(2-3-14-6)13-9-7(10)4-11-5-12-9/h4-6,8H,2-3H2,1H3,(H,11,12,13)
InChIKeyRKKDINGKOIKRIJ-UHFFFAOYSA-N
XLogP2.55
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine (CID 130710649) is 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine is CC1SCCC1Nc1ncncc1Br.
What is the InChIKey of 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
The InChIKey is RKKDINGKOIKRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3S/c1-6-8(2-3-14-6)13-9-7(10)4-11-5-12-9/h4-6,8H,2-3H2,1H3,(H,11,12,13).
What are the key properties of 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine?
5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine has a molecular weight of 274.19 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-methylthiolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 130710649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).