2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one

C7H10N2O2S — CID 87218198

IUPAC2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h4H,2-3H2,1H3,(H2,8,9,10,11)/i1D3,2D2,3D2
InChIKeyJNDANYQUROGPBP-NCKGIQLSSA-N
MW193.28 g/mol
LogP0.98
Rot. Bonds4

About 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one

2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one (PubChem CID 87218198) has the molecular formula C7H10N2O2S and a molecular weight of 193.28 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one
PubChem CID87218198
Molecular FormulaC7H10N2O2S
Molecular Weight193.28 g/mol
Exact Mass193.09
IUPAC Name2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(O)cc(=O)[nH]1
InChIInChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h4H,2-3H2,1H3,(H2,8,9,10,11)/i1D3,2D2,3D2
InChIKeyJNDANYQUROGPBP-NCKGIQLSSA-N
XLogP0.98
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one?
The IUPAC name of 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one (CID 87218198) is 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(O)cc(=O)[nH]1.
What is the InChIKey of 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one?
The InChIKey is JNDANYQUROGPBP-NCKGIQLSSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-2-3-12-7-8-5(10)4-6(11)9-7/h4H,2-3H2,1H3,(H2,8,9,10,11)/i1D3,2D2,3D2.
What are the key properties of 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one?
2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one has a molecular weight of 193.28 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-4-hydroxy-1H-pyrimidin-6-one is sourced from PubChem (CID 87218198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).