5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine

C12H17BrN6 — CID 80868691

IUPAC5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(Br)c(-n2nc(CC)nc2CC)n1
InChIInChI=1S/C12H17BrN6/c1-4-9-16-10(5-2)19(18-9)11-8(13)7-15-12(17-11)14-6-3/h7H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyBUJCCDIFURINPN-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.38
Rot. Bonds5

About 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine

5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine (PubChem CID 80868691) has the molecular formula C12H17BrN6 and a molecular weight of 325.21 g/mol. Its IUPAC name is 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine
PubChem CID80868691
Molecular FormulaC12H17BrN6
Molecular Weight325.21 g/mol
Exact Mass324.07
IUPAC Name5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(Br)c(-n2nc(CC)nc2CC)n1
InChIInChI=1S/C12H17BrN6/c1-4-9-16-10(5-2)19(18-9)11-8(13)7-15-12(17-11)14-6-3/h7H,4-6H2,1-3H3,(H,14,15,17)
InChIKeyBUJCCDIFURINPN-UHFFFAOYSA-N
XLogP2.38
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-amine
CID 80868019
6-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethyl-7H-purin-2-amine
CID 114786743
5-chloro-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-methylpyrimidin-2-amine
CID 80867774
[5-chloro-4-(3,5-diethyl-1,2,4-triazol-1-yl)pyrimidin-2-yl]hydrazine
CID 80904057
5-bromo-N-ethyl-4-pyrrolidin-1-ylpyrimidin-2-amine
CID 80767151
6-(3,5-diethyl-1,2,4-triazol-1-yl)-N,5-diethylpyrimidin-4-amine
CID 80867775
5-bromo-N-ethyl-4-thiomorpholin-4-ylpyrimidin-2-amine
CID 80763982
1-[5-bromo-2-(ethylamino)pyrimidin-4-yl]-4-methylpiperidin-4-ol
CID 81107678
5-bromo-2-N-ethylpyrimidine-2,4-diamine
CID 80797744
N-[[6-(3,5-diethyl-1,2,4-triazol-1-yl)pyrazin-2-yl]methyl]ethanamine
CID 66452130
5-bromo-4-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-N-ethylpyrimidin-2-amine
CID 80843997
6-(3,5-diethyl-1,2,4-triazol-1-yl)-5-ethyl-N-propylpyrimidin-4-amine
CID 80843439

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine (CID 80868691) is 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine is CCNc1ncc(Br)c(-n2nc(CC)nc2CC)n1.
What is the InChIKey of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine?
The InChIKey is BUJCCDIFURINPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN6/c1-4-9-16-10(5-2)19(18-9)11-8(13)7-15-12(17-11)14-6-3/h7H,4-6H2,1-3H3,(H,14,15,17).
What are the key properties of 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine?
5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine has a molecular weight of 325.21 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(3,5-diethyl-1,2,4-triazol-1-yl)-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 80868691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).