5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine

C12H15BrN4S — CID 114072420

IUPAC5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NCc2cc(C)c(C)s2)c1Br
InChIInChI=1S/C12H15BrN4S/c1-7-4-9(18-8(7)2)5-15-12-10(13)11(14-3)16-6-17-12/h4,6H,5H2,1-3H3,(H2,14,15,16,17)
InChIKeyYRWWLUWXPPLLES-UHFFFAOYSA-N
MW327.25 g/mol
LogP3.57
Rot. Bonds4

About 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine

5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine (PubChem CID 114072420) has the molecular formula C12H15BrN4S and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine
PubChem CID114072420
Molecular FormulaC12H15BrN4S
Molecular Weight327.25 g/mol
Exact Mass326.02
IUPAC Name5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(NCc2cc(C)c(C)s2)c1Br
InChIInChI=1S/C12H15BrN4S/c1-7-4-9(18-8(7)2)5-15-12-10(13)11(14-3)16-6-17-12/h4,6H,5H2,1-3H3,(H2,14,15,16,17)
InChIKeyYRWWLUWXPPLLES-UHFFFAOYSA-N
XLogP3.57
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-methylpyrimidin-4-amine
CID 65245889
3-bromo-2-N-[(4,5-dimethylthiophen-2-yl)methyl]pyridine-2,5-diamine
CID 79534922
5-bromo-6-N-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-4,6-diamine
CID 114072011
3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]pyrazin-2-amine
CID 65245690
6-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-5-nitropyrimidin-4-amine
CID 65245310
5-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]isoquinolin-1-amine
CID 106538906
N-[(4,5-dimethylthiophen-2-yl)methyl]-6-methoxypyrimidin-4-amine
CID 66327854
5-bromo-4-N-[2-(5-bromothiophen-2-yl)ethyl]-6-N-methylpyrimidine-4,6-diamine
CID 106043160
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-fluoropyridin-2-amine
CID 65243439
N-[(4,5-dimethylthiophen-2-yl)methyl]-4,6-dimethylpyrimidin-2-amine
CID 65245675
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80930673
N-[(4,5-dimethylthiophen-2-yl)methyl]thieno[3,2-c]pyridin-4-amine
CID 65245920

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine (CID 114072420) is 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine is CNc1ncnc(NCc2cc(C)c(C)s2)c1Br.
What is the InChIKey of 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is YRWWLUWXPPLLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4S/c1-7-4-9(18-8(7)2)5-15-12-10(13)11(14-3)16-6-17-12/h4,6H,5H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine?
5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 327.25 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(4,5-dimethylthiophen-2-yl)methyl]-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 114072420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).