5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine

C9H11BrClN3S — CID 79076376

IUPAC5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine
SMILESCN(c1nc(Cl)ncc1Br)C1CCSC1
InChIInChI=1S/C9H11BrClN3S/c1-14(6-2-3-15-5-6)8-7(10)4-12-9(11)13-8/h4,6H,2-3,5H2,1H3
InChIKeyRLXCRFAPIVESCI-UHFFFAOYSA-N
MW308.63 g/mol
LogP2.83
Rot. Bonds2

About 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine

5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine (PubChem CID 79076376) has the molecular formula C9H11BrClN3S and a molecular weight of 308.63 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine
PubChem CID79076376
Molecular FormulaC9H11BrClN3S
Molecular Weight308.63 g/mol
Exact Mass306.95
IUPAC Name5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine
SMILESCN(c1nc(Cl)ncc1Br)C1CCSC1
InChIInChI=1S/C9H11BrClN3S/c1-14(6-2-3-15-5-6)8-7(10)4-12-9(11)13-8/h4,6H,2-3,5H2,1H3
InChIKeyRLXCRFAPIVESCI-UHFFFAOYSA-N
XLogP2.83
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.63
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine (CID 79076376) is 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine is CN(c1nc(Cl)ncc1Br)C1CCSC1.
What is the InChIKey of 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine?
The InChIKey is RLXCRFAPIVESCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClN3S/c1-14(6-2-3-15-5-6)8-7(10)4-12-9(11)13-8/h4,6H,2-3,5H2,1H3.
What are the key properties of 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine?
5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine has a molecular weight of 308.63 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-methyl-N-(thiolan-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 79076376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).