4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one

C7H8ClN3O3S — CID 137072291

IUPAC4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C7H8ClN3O3S/c1-2-3-15-7-9-5(8)4(11(13)14)6(12)10-7/h2-3H2,1H3,(H,9,10,12)/i1D3,2D2,3D2
InChIKeyGXBABSVBIPUOLI-NCKGIQLSSA-N
MW256.72 g/mol
LogP1.83
Rot. Bonds5

About 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one

4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one (PubChem CID 137072291) has the molecular formula C7H8ClN3O3S and a molecular weight of 256.72 g/mol. Its IUPAC name is 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one
PubChem CID137072291
Molecular FormulaC7H8ClN3O3S
Molecular Weight256.72 g/mol
Exact Mass256.04
IUPAC Name4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(Cl)c([N+](=O)[O-])c(=O)[nH]1
InChIInChI=1S/C7H8ClN3O3S/c1-2-3-15-7-9-5(8)4(11(13)14)6(12)10-7/h2-3H2,1H3,(H,9,10,12)/i1D3,2D2,3D2
InChIKeyGXBABSVBIPUOLI-NCKGIQLSSA-N
XLogP1.83
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one?
The IUPAC name of 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one (CID 137072291) is 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one?
The canonical SMILES for 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Sc1nc(Cl)c([N+](=O)[O-])c(=O)[nH]1.
What is the InChIKey of 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one?
The InChIKey is GXBABSVBIPUOLI-NCKGIQLSSA-N. The full InChI is InChI=1S/C7H8ClN3O3S/c1-2-3-15-7-9-5(8)4(11(13)14)6(12)10-7/h2-3H2,1H3,(H,9,10,12)/i1D3,2D2,3D2.
What are the key properties of 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one?
4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one has a molecular weight of 256.72 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)-5-nitro-1H-pyrimidin-6-one is sourced from PubChem (CID 137072291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).