5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

C11H13BrN4S — CID 80782012

IUPAC5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(N(C)Cc2cccs2)n1
InChIInChI=1S/C11H13BrN4S/c1-13-11-14-6-9(12)10(15-11)16(2)7-8-4-3-5-17-8/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyVJLOUHMPJLRCBO-UHFFFAOYSA-N
MW313.22 g/mol
LogP2.98
Rot. Bonds4

About 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine

5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 80782012) has the molecular formula C11H13BrN4S and a molecular weight of 313.22 g/mol. Its IUPAC name is 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
PubChem CID80782012
Molecular FormulaC11H13BrN4S
Molecular Weight313.22 g/mol
Exact Mass312.00
IUPAC Name5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(N(C)Cc2cccs2)n1
InChIInChI=1S/C11H13BrN4S/c1-13-11-14-6-9(12)10(15-11)16(2)7-8-4-3-5-17-8/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKeyVJLOUHMPJLRCBO-UHFFFAOYSA-N
XLogP2.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-N-methyl-4-N-propan-2-yl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80809500
5-bromo-4-N-[(3-chlorophenyl)methyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80794306
5-fluoro-2-hydrazinyl-N-methyl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80907282
5-bromo-2-hydrazinyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-4-amine
CID 80895899
2-N-ethyl-5-fluoro-4-N-methyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80781911
5-bromo-2-N,4-N-dimethyl-4-N-propylpyrimidine-2,4-diamine
CID 80776307
5-bromo-4-N-cyclopropyl-2-N-ethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80809068
5-bromo-N-methyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 55137560
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80904570
5-bromo-4-N-[3-(dimethylamino)propyl]-2-N,4-N-dimethylpyrimidine-2,4-diamine
CID 80845628
5-bromo-2-N,4-N-dimethyl-4-N-[(2-methylcyclopropyl)methyl]pyrimidine-2,4-diamine
CID 80838183
2-N,4-N,5-trimethyl-4-N-(1-thiophen-2-ylpropan-2-yl)pyrimidine-2,4-diamine
CID 80849338

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine (CID 80782012) is 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is CNc1ncc(Br)c(N(C)Cc2cccs2)n1.
What is the InChIKey of 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is VJLOUHMPJLRCBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN4S/c1-13-11-14-6-9(12)10(15-11)16(2)7-8-4-3-5-17-8/h3-6H,7H2,1-2H3,(H,13,14,15).
What are the key properties of 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine?
5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 313.22 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N,4-N-dimethyl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 80782012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).