1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one

C8H9BrClN3OS — CID 163642468

IUPAC1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one
SMILESCSC(Nc1nc(Cl)ncc1Br)C(C)=O
InChIInChI=1S/C8H9BrClN3OS/c1-4(14)7(15-2)12-6-5(9)3-11-8(10)13-6/h3,7H,1-2H3,(H,11,12,13)
InChIKeyIFLFZJCKFHRIPR-UHFFFAOYSA-N
MW310.60 g/mol
LogP2.58
Rot. Bonds4

About 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one

1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one (PubChem CID 163642468) has the molecular formula C8H9BrClN3OS and a molecular weight of 310.60 g/mol. Its IUPAC name is 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one
PubChem CID163642468
Molecular FormulaC8H9BrClN3OS
Molecular Weight310.60 g/mol
Exact Mass308.93
IUPAC Name1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one
SMILESCSC(Nc1nc(Cl)ncc1Br)C(C)=O
InChIInChI=1S/C8H9BrClN3OS/c1-4(14)7(15-2)12-6-5(9)3-11-8(10)13-6/h3,7H,1-2H3,(H,11,12,13)
InChIKeyIFLFZJCKFHRIPR-UHFFFAOYSA-N
XLogP2.58
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.60
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one?
The IUPAC name of 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one (CID 163642468) is 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one.
What is the SMILES notation for 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one?
The canonical SMILES for 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one is CSC(Nc1nc(Cl)ncc1Br)C(C)=O.
What is the InChIKey of 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one?
The InChIKey is IFLFZJCKFHRIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClN3OS/c1-4(14)7(15-2)12-6-5(9)3-11-8(10)13-6/h3,7H,1-2H3,(H,11,12,13).
What are the key properties of 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one?
1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one has a molecular weight of 310.60 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-chloropyrimidin-4-yl)amino]-1-methylsulfanylpropan-2-one is sourced from PubChem (CID 163642468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).