6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

C9H12BrN7 — CID 114170989

IUPAC6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCn1cnnc1CNc1nc(N)cc(Br)n1
InChIInChI=1S/C9H12BrN7/c1-2-17-5-13-16-8(17)4-12-9-14-6(10)3-7(11)15-9/h3,5H,2,4H2,1H3,(H3,11,12,14,15)
InChIKeyODEXIVYIDQCWJT-UHFFFAOYSA-N
MW298.15 g/mol
LogP1.04
Rot. Bonds4

About 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine

6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 114170989) has the molecular formula C9H12BrN7 and a molecular weight of 298.15 g/mol. Its IUPAC name is 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
PubChem CID114170989
Molecular FormulaC9H12BrN7
Molecular Weight298.15 g/mol
Exact Mass297.03
IUPAC Name6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine
SMILESCCn1cnnc1CNc1nc(N)cc(Br)n1
InChIInChI=1S/C9H12BrN7/c1-2-17-5-13-16-8(17)4-12-9-14-6(10)3-7(11)15-9/h3,5H,2,4H2,1H3,(H3,11,12,14,15)
InChIKeyODEXIVYIDQCWJT-UHFFFAOYSA-N
XLogP1.04
TPSA94.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.15
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106304450
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 106302029
6-N-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpyrimidine-4,6-diamine
CID 106304567
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methylpyridine-2,3-diamine
CID 106301855
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-hydrazinyl-2-propan-2-ylpyrimidin-4-amine
CID 106304598
4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 106304559
3-bromo-4-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzenecarbothioamide
CID 106303033
1-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-iodobenzene-1,4-diamine
CID 114170703
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-methylpropan-2-amine
CID 79256368
2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-nitropyridine-2,6-diamine
CID 106304383
5-bromo-2-chloro-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-amine
CID 106303918
2-ethyl-4-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-5-methylpyrimidine-4,6-diamine
CID 106304545

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine (CID 114170989) is 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine is CCn1cnnc1CNc1nc(N)cc(Br)n1.
What is the InChIKey of 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is ODEXIVYIDQCWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN7/c1-2-17-5-13-16-8(17)4-12-9-14-6(10)3-7(11)15-9/h3,5H,2,4H2,1H3,(H3,11,12,14,15).
What are the key properties of 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine?
6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 298.15 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 114170989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).