5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one

C8H14N4O3S — CID 136976001

IUPAC5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)(=O)=O)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H14N4O3S/c1-5(3-16(2,14)15)12-7-6(9)8(13)11-4-10-7/h4-5H,3,9H2,1-2H3,(H2,10,11,12,13)
InChIKeyZRCDOOUVNPYRGT-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.80
Rot. Bonds4

About 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one

5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one (PubChem CID 136976001) has the molecular formula C8H14N4O3S and a molecular weight of 246.29 g/mol. Its IUPAC name is 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
PubChem CID136976001
Molecular FormulaC8H14N4O3S
Molecular Weight246.29 g/mol
Exact Mass246.08
IUPAC Name5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one
SMILESCC(CS(C)(=O)=O)Nc1nc[nH]c(=O)c1N
InChIInChI=1S/C8H14N4O3S/c1-5(3-16(2,14)15)12-7-6(9)8(13)11-4-10-7/h4-5H,3,9H2,1-2H3,(H2,10,11,12,13)
InChIKeyZRCDOOUVNPYRGT-UHFFFAOYSA-N
XLogP-0.80
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one (CID 136976001) is 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one is CC(CS(C)(=O)=O)Nc1nc[nH]c(=O)c1N.
What is the InChIKey of 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
The InChIKey is ZRCDOOUVNPYRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N4O3S/c1-5(3-16(2,14)15)12-7-6(9)8(13)11-4-10-7/h4-5H,3,9H2,1-2H3,(H2,10,11,12,13).
What are the key properties of 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one?
5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one has a molecular weight of 246.29 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1-methylsulfonylpropan-2-ylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).