5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C10H12BrN5S — CID 80892183

IUPAC5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCCNc1ncc(Br)c(Sc2cnn(C)c2)n1
InChIInChI=1S/C10H12BrN5S/c1-3-12-10-13-5-8(11)9(15-10)17-7-4-14-16(2)6-7/h4-6H,3H2,1-2H3,(H,12,13,15)
InChIKeyIZXLJQVYOUKQKY-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.56
Rot. Bonds4

About 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 80892183) has the molecular formula C10H12BrN5S and a molecular weight of 314.21 g/mol. Its IUPAC name is 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
PubChem CID80892183
Molecular FormulaC10H12BrN5S
Molecular Weight314.21 g/mol
Exact Mass313.00
IUPAC Name5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
SMILESCCNc1ncc(Br)c(Sc2cnn(C)c2)n1
InChIInChI=1S/C10H12BrN5S/c1-3-12-10-13-5-8(11)9(15-10)17-7-4-14-16(2)6-7/h4-6H,3H2,1-2H3,(H,12,13,15)
InChIKeyIZXLJQVYOUKQKY-UHFFFAOYSA-N
XLogP2.56
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-bromo-N-ethyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]pyrimidin-2-amine
CID 80882687
N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylthieno[2,3-d]pyrimidin-2-amine
CID 103334675
5-bromo-N-ethyl-4-pyridin-2-ylsulfanylpyrimidin-2-amine
CID 80882339
5-bromo-N-ethyl-4-(1H-imidazol-2-ylsulfanyl)pyrimidin-2-amine
CID 107784857
5-bromo-4-[(5-chloro-2-pyridinyl)sulfanyl]-N-ethylpyrimidin-2-amine
CID 80890895
5-bromo-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propylpyrimidin-2-amine
CID 113432001
5-bromo-2-N-ethylpyrimidine-2,4-diamine
CID 80797744
2-N,2-N,4-N-triethyl-6-(1-methylpyrazol-4-yl)sulfanyl-1,3,5-triazine-2,4-diamine
CID 80882617
5-bromo-N-ethyl-4-(1H-indol-2-ylsulfanyl)pyrimidin-2-amine
CID 80890425
N-ethyl-4-(1-methylpyrazol-4-yl)sulfanyl-6-(trifluoromethyl)pyrimidin-2-amine
CID 114566792
N-ethyl-6-(1-methylpyrazol-4-yl)sulfanyl-2-methylsulfanylpyrimidin-4-amine
CID 80892324
4-(4-bromophenyl)sulfanyl-N-ethyl-5-fluoropyrimidin-2-amine
CID 80893337

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The IUPAC name of 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 80892183) is 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.
What is the SMILES notation for 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The canonical SMILES for 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is CCNc1ncc(Br)c(Sc2cnn(C)c2)n1.
What is the InChIKey of 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
The InChIKey is IZXLJQVYOUKQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5S/c1-3-12-10-13-5-8(11)9(15-10)17-7-4-14-16(2)6-7/h4-6H,3H2,1-2H3,(H,12,13,15).
What are the key properties of 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?
5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 314.21 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-ethyl-4-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 80892183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).