5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine

C13H17BrN4S — CID 80807318

IUPAC5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
SMILESCCCC(Nc1nc(NC)ncc1Br)c1cccs1
InChIInChI=1S/C13H17BrN4S/c1-3-5-10(11-6-4-7-19-11)17-12-9(14)8-16-13(15-2)18-12/h4,6-8,10H,3,5H2,1-2H3,(H2,15,16,17,18)
InChIKeyWRKKHOIOFZXKFB-UHFFFAOYSA-N
MW341.28 g/mol
LogP4.30
Rot. Bonds6

About 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine

5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine (PubChem CID 80807318) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
PubChem CID80807318
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
SMILESCCCC(Nc1nc(NC)ncc1Br)c1cccs1
InChIInChI=1S/C13H17BrN4S/c1-3-5-10(11-6-4-7-19-11)17-12-9(14)8-16-13(15-2)18-12/h4,6-8,10H,3,5H2,1-2H3,(H2,15,16,17,18)
InChIKeyWRKKHOIOFZXKFB-UHFFFAOYSA-N
XLogP4.30
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N,5-dimethyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
CID 80807804
5-bromo-4-methoxy-N-(1-thiophen-2-ylbutyl)pyrimidin-2-amine
CID 106997660
5-chloro-2-N-methyl-4-N-(1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807609
5-fluoro-2-N-propyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine
CID 80783214
5-bromo-2-N-ethyl-4-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807669
3-N-(1-thiophen-2-ylbutyl)pyrazine-2,3-diamine
CID 102984016
3,5-dichloro-2-N-methyl-6-N-(1-thiophen-2-ylbutyl)pyridine-2,6-diamine
CID 102757081
5-bromo-2-hydrazinyl-N-(1-thiophen-2-ylethyl)pyrimidin-4-amine
CID 80906692
5-bromo-2-N-methyl-4-N-pentan-3-ylpyrimidine-2,4-diamine
CID 80770925
5-bromo-4-N-hexan-2-yl-2-N-methylpyrimidine-2,4-diamine
CID 80822744
3-bromo-N-(1-thiophen-2-ylbutyl)pyridin-4-amine
CID 104776938
5,6-diethyl-N-(1-thiophen-2-ylbutyl)-1,2,4-triazin-3-amine
CID 105362540

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine (CID 80807318) is 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine is CCCC(Nc1nc(NC)ncc1Br)c1cccs1.
What is the InChIKey of 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine?
The InChIKey is WRKKHOIOFZXKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-3-5-10(11-6-4-7-19-11)17-12-9(14)8-16-13(15-2)18-12/h4,6-8,10H,3,5H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine?
5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine has a molecular weight of 341.28 g/mol, XLogP of 4.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-methyl-4-N-(1-thiophen-2-ylbutyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80807318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).