5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

C9H11BrN6S — CID 80882687

IUPAC5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(Sc2nncn2C)n1
InChIInChI=1S/C9H11BrN6S/c1-3-11-8-12-4-6(10)7(14-8)17-9-15-13-5-16(9)2/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyXXWCVFVPHCXBSM-UHFFFAOYSA-N
MW315.20 g/mol
LogP1.95
Rot. Bonds4

About 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine

5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (PubChem CID 80882687) has the molecular formula C9H11BrN6S and a molecular weight of 315.20 g/mol. Its IUPAC name is 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
PubChem CID80882687
Molecular FormulaC9H11BrN6S
Molecular Weight315.20 g/mol
Exact Mass313.99
IUPAC Name5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
SMILESCCNc1ncc(Br)c(Sc2nncn2C)n1
InChIInChI=1S/C9H11BrN6S/c1-3-11-8-12-4-6(10)7(14-8)17-9-15-13-5-16(9)2/h4-5H,3H2,1-2H3,(H,11,12,14)
InChIKeyXXWCVFVPHCXBSM-UHFFFAOYSA-N
XLogP1.95
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-ethyl-5-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80882882
5-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 80882353
5-bromo-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidine
CID 66320751
5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
CID 80892183
5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 113432001
5-bromo-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784857
5-bromo-N-ethyl-4-pyridin-2-ylsulfanylpyrimidin-2-amine
CID 80882339
5-bromo-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890895
5-bromo-2-N-ethylpyrimidine-2,4-diamine
CID 80797744
5-bromo-N-methyl-4-(1-methylimidazol-2-yl)sulfanylpyrimidin-2-amine
CID 80886821
5-bromo-N-ethyl-4-(1H-indol-2-ylsulfanyl)pyrimidin-2-amine
CID 80890425
[5-bromo-4-(1-methylimidazol-2-yl)sulfanylpyrimidin-2-yl]hydrazine
CID 80922418

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine (CID 80882687) is 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is CCNc1ncc(Br)c(Sc2nncn2C)n1.
What is the InChIKey of 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
The InChIKey is XXWCVFVPHCXBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN6S/c1-3-11-8-12-4-6(10)7(14-8)17-9-15-13-5-16(9)2/h4-5H,3H2,1-2H3,(H,11,12,14).
What are the key properties of 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine?
5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine has a molecular weight of 315.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine is sourced from PubChem (CID 80882687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).