5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one

C8H12BrN3OS — CID 136977059

IUPAC5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCSCC(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3OS/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyKFBOEVVZWULJCJ-UHFFFAOYSA-N
MW278.18 g/mol
LogP1.70
Rot. Bonds4

About 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one

5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136977059) has the molecular formula C8H12BrN3OS and a molecular weight of 278.18 g/mol. Its IUPAC name is 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136977059
Molecular FormulaC8H12BrN3OS
Molecular Weight278.18 g/mol
Exact Mass276.99
IUPAC Name5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCSCC(C)Nc1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H12BrN3OS/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13)
InChIKeyKFBOEVVZWULJCJ-UHFFFAOYSA-N
XLogP1.70
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.18
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one (CID 136977059) is 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one is CSCC(C)Nc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is KFBOEVVZWULJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3OS/c1-5(3-14-2)12-7-6(9)8(13)11-4-10-7/h4-5H,3H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one?
5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 278.18 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(1-methylsulfanylpropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136977059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).