4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

C9H8BrN5OS — CID 137010439

IUPAC4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(Br)cc(Sc2nc(N)cc(=O)[nH]2)n1
InChIInChI=1S/C9H8BrN5OS/c1-4-12-5(10)2-8(13-4)17-9-14-6(11)3-7(16)15-9/h2-3H,1H3,(H3,11,14,15,16)
InChIKeyBUQRKUDHYKGUNH-UHFFFAOYSA-N
MW314.17 g/mol
LogP1.36
Rot. Bonds2

About 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one

4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 137010439) has the molecular formula C9H8BrN5OS and a molecular weight of 314.17 g/mol. Its IUPAC name is 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
PubChem CID137010439
Molecular FormulaC9H8BrN5OS
Molecular Weight314.17 g/mol
Exact Mass312.96
IUPAC Name4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one
SMILESCc1nc(Br)cc(Sc2nc(N)cc(=O)[nH]2)n1
InChIInChI=1S/C9H8BrN5OS/c1-4-12-5(10)2-8(13-4)17-9-14-6(11)3-7(16)15-9/h2-3H,1H3,(H3,11,14,15,16)
InChIKeyBUQRKUDHYKGUNH-UHFFFAOYSA-N
XLogP1.36
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-2-(2-bromoethylsulfanyl)-1H-pyrimidin-6-one
CID 135703673
4-amino-2-[(4-bromothiophen-2-yl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135991818
4-amino-2-[2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-yl]sulfanyl-1H-pyrimidin-6-one
CID 136955868
ethyl 6-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-3-carboxylate
CID 136919468
5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]pyridine-4-carboxamide
CID 136948162
3-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001460
4-amino-2-[(2,4-dimethylphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 135473640
2-methyl-6-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyrimidin-4-amine
CID 80892676
4-amino-2-[(3-amino-4-bromophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 136999058
4-amino-2-benzylsulfanyl-1H-pyrimidin-6-one
CID 135412524
4-amino-2-(3-aminoquinolin-4-yl)sulfanyl-1H-pyrimidin-6-one
CID 136883323
ethyl 5-amino-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]benzoate
CID 135970719

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one (CID 137010439) is 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is Cc1nc(Br)cc(Sc2nc(N)cc(=O)[nH]2)n1.
What is the InChIKey of 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is BUQRKUDHYKGUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN5OS/c1-4-12-5(10)2-8(13-4)17-9-14-6(11)3-7(16)15-9/h2-3H,1H3,(H3,11,14,15,16).
What are the key properties of 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one?
4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 314.17 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(6-bromo-2-methylpyrimidin-4-yl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137010439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).