4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine

C12H16BrN5S — CID 80804328

IUPAC4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine
SMILESCCNc1cc(N(C)Cc2csc(Br)c2)nc(N)n1
InChIInChI=1S/C12H16BrN5S/c1-3-15-10-5-11(17-12(14)16-10)18(2)6-8-4-9(13)19-7-8/h4-5,7H,3,6H2,1-2H3,(H3,14,15,16,17)
InChIKeyNZXIFQNXEXRAOU-UHFFFAOYSA-N
MW342.27 g/mol
LogP2.95
Rot. Bonds5

About 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine

4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine (PubChem CID 80804328) has the molecular formula C12H16BrN5S and a molecular weight of 342.27 g/mol. Its IUPAC name is 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine
PubChem CID80804328
Molecular FormulaC12H16BrN5S
Molecular Weight342.27 g/mol
Exact Mass341.03
IUPAC Name4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine
SMILESCCNc1cc(N(C)Cc2csc(Br)c2)nc(N)n1
InChIInChI=1S/C12H16BrN5S/c1-3-15-10-5-11(17-12(14)16-10)18(2)6-8-4-9(13)19-7-8/h4-5,7H,3,6H2,1-2H3,(H3,14,15,16,17)
InChIKeyNZXIFQNXEXRAOU-UHFFFAOYSA-N
XLogP2.95
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.27
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine with MolForge

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Related Compounds

4-N-[(5-bromothiophen-3-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80805322
6-N-ethyl-4-N-(furan-3-ylmethyl)-4-N-methylpyrimidine-2,4,6-triamine
CID 80795367
N-[(5-bromothiophen-3-yl)methyl]-2-cyclopropyl-6-hydrazinyl-N-methylpyrimidin-4-amine
CID 80963819
2-N-[(5-bromothiophen-3-yl)methyl]-2-N,4-N,4-N-trimethyl-1,3,5-triazine-2,4,6-triamine
CID 80805230
6-N-ethyl-4-N-methyl-4-N-[(2-methylphenyl)methyl]pyrimidine-2,4,6-triamine
CID 80794370
6-N-ethyl-4-N-methyl-4-N-[(1-methylimidazol-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 80831583
6-N-ethyl-4-N-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-2,4,6-triamine
CID 80847003
4-N-benzyl-4-N-methyl-6-N-propylpyrimidine-2,4,6-triamine
CID 80754280
4-N,4-N,6-N-triethylpyrimidine-2,4,6-triamine
CID 80767083
4-N-[(4-bromothiophen-2-yl)methyl]-6-N,2-diethyl-4-N-methylpyrimidine-4,6-diamine
CID 80934723
4-N-(cyclobutylmethyl)-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine
CID 80825415
6-N-ethyl-4-N-(3-methoxypropyl)-4-N-methylpyrimidine-2,4,6-triamine
CID 80823224

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine (CID 80804328) is 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine is CCNc1cc(N(C)Cc2csc(Br)c2)nc(N)n1.
What is the InChIKey of 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is NZXIFQNXEXRAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5S/c1-3-15-10-5-11(17-12(14)16-10)18(2)6-8-4-9(13)19-7-8/h4-5,7H,3,6H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine?
4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 342.27 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-bromothiophen-3-yl)methyl]-6-N-ethyl-4-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80804328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).