5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine

C13H20BrN3S — CID 80636691

IUPAC5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
SMILESCNc1nc(C2CCCCS2)nc(C(C)C)c1Br
InChIInChI=1S/C13H20BrN3S/c1-8(2)11-10(14)13(15-3)17-12(16-11)9-6-4-5-7-18-9/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyXKZBUGJMVOZYIP-UHFFFAOYSA-N
MW330.30 g/mol
LogP4.36
Rot. Bonds3

About 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine

5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine (PubChem CID 80636691) has the molecular formula C13H20BrN3S and a molecular weight of 330.30 g/mol. Its IUPAC name is 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
PubChem CID80636691
Molecular FormulaC13H20BrN3S
Molecular Weight330.30 g/mol
Exact Mass329.06
IUPAC Name5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
SMILESCNc1nc(C2CCCCS2)nc(C(C)C)c1Br
InChIInChI=1S/C13H20BrN3S/c1-8(2)11-10(14)13(15-3)17-12(16-11)9-6-4-5-7-18-9/h8-9H,4-7H2,1-3H3,(H,15,16,17)
InChIKeyXKZBUGJMVOZYIP-UHFFFAOYSA-N
XLogP4.36
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-cycloheptyl-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 66300892
N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine
CID 80636848
4-chloro-5-iodo-6-propan-2-yl-2-(thiolan-2-yl)pyrimidine
CID 80622520
5-bromo-2-cyclopentyl-N-ethyl-6-propan-2-ylpyrimidin-4-amine
CID 66300703
N-methyl-2-(thian-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 80630916
N-methyl-2-(thiolan-2-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 80638067
4-propan-2-yl-2-(thian-2-yl)pyrimidine-5-carboxylic acid
CID 80638062
5-bromo-2-cyclopropyl-6-propan-2-yl-N-propylpyrimidin-4-amine
CID 66299922
5-bromo-2-[cyclopropyl(methoxy)methyl]-N-methyl-6-propan-2-ylpyrimidin-4-amine
CID 116729630
5-bromo-2-cyclohexyl-6-propan-2-ylpyrimidin-4-amine
CID 66300489
5-bromo-6-propyl-2-(thian-2-yl)pyrimidin-4-amine
CID 80638975
5-bromo-4-chloro-6-ethyl-2-(thian-2-yl)pyrimidine
CID 80622284

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine (CID 80636691) is 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine is CNc1nc(C2CCCCS2)nc(C(C)C)c1Br.
What is the InChIKey of 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
The InChIKey is XKZBUGJMVOZYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3S/c1-8(2)11-10(14)13(15-3)17-12(16-11)9-6-4-5-7-18-9/h8-9H,4-7H2,1-3H3,(H,15,16,17).
What are the key properties of 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine?
5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine has a molecular weight of 330.30 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-6-propan-2-yl-2-(thian-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 80636691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).