4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine

C13H17BrN4S — CID 80804664

IUPAC4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine
SMILESCCc1c(NC)ncnc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C13H17BrN4S/c1-4-10-12(15-2)16-8-17-13(10)18(3)6-9-5-11(14)19-7-9/h5,7-8H,4,6H2,1-3H3,(H,15,16,17)
InChIKeyJKJMALWRQCILDC-UHFFFAOYSA-N
MW341.28 g/mol
LogP3.54
Rot. Bonds5

About 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine

4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine (PubChem CID 80804664) has the molecular formula C13H17BrN4S and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine
PubChem CID80804664
Molecular FormulaC13H17BrN4S
Molecular Weight341.28 g/mol
Exact Mass340.04
IUPAC Name4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine
SMILESCCc1c(NC)ncnc1N(C)Cc1csc(Br)c1
InChIInChI=1S/C13H17BrN4S/c1-4-10-12(15-2)16-8-17-13(10)18(3)6-9-5-11(14)19-7-9/h5,7-8H,4,6H2,1-3H3,(H,15,16,17)
InChIKeyJKJMALWRQCILDC-UHFFFAOYSA-N
XLogP3.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine with MolForge

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Related Compounds

4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methyl-5-propylpyrimidine-4,6-diamine
CID 80785596
4-N-[(4-bromophenyl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80793896
5-ethyl-4-N,6-N-dimethyl-4-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-4,6-diamine
CID 80838548
5-ethyl-4-N-(furan-2-ylmethyl)-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80780940
5-ethyl-4-N-[(2-methoxyphenyl)methyl]-4-N,6-N-dimethylpyrimidine-4,6-diamine
CID 80779291
3-bromo-N-[(5-bromothiophen-3-yl)methyl]-N,4-dimethylpyridin-2-amine
CID 106876846
N-ethyl-2-[[5-ethyl-6-(methylamino)pyrimidin-4-yl]-methylamino]acetamide
CID 80804475
[6-[(5-bromothiophen-3-yl)methyl-methylamino]-5-methyl-3-pyridinyl]methanol
CID 80631809
3-[(5-bromothiophen-3-yl)methyl-methylamino]pyrazine-2-carboxylic acid
CID 62702540
4-N,6-N-dimethyl-5-propyl-4-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 80788386
5-ethyl-N-[(3-fluorophenyl)methyl]-6-hydrazinyl-N-methylpyrimidin-4-amine
CID 80932991
N-[(4-bromothiophen-2-yl)methyl]-6-hydrazinyl-N-methyl-5-propylpyrimidin-4-amine
CID 80905130

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine (CID 80804664) is 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine is CCc1c(NC)ncnc1N(C)Cc1csc(Br)c1.
What is the InChIKey of 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine?
The InChIKey is JKJMALWRQCILDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4S/c1-4-10-12(15-2)16-8-17-13(10)18(3)6-9-5-11(14)19-7-9/h5,7-8H,4,6H2,1-3H3,(H,15,16,17).
What are the key properties of 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine?
4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine has a molecular weight of 341.28 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-3-yl)methyl]-5-ethyl-4-N,6-N-dimethylpyrimidine-4,6-diamine is sourced from PubChem (CID 80804664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).