2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one

C16H19N3O3S — CID 135402770

IUPAC2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccc([N+](=O)[O-])cc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19N3O3S/c1-4-10(2)23-16-17-14(11(3)15(20)18-16)9-12-5-7-13(8-6-12)19(21)22/h5-8,10H,4,9H2,1-3H3,(H,17,18,20)
InChIKeyBAHICYQJMLPTQF-UHFFFAOYSA-N
MW333.41 g/mol
LogP3.47
Rot. Bonds6

About 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one

2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135402770) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135402770
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one
SMILESCCC(C)Sc1nc(Cc2ccc([N+](=O)[O-])cc2)c(C)c(=O)[nH]1
InChIInChI=1S/C16H19N3O3S/c1-4-10(2)23-16-17-14(11(3)15(20)18-16)9-12-5-7-13(8-6-12)19(21)22/h5-8,10H,4,9H2,1-3H3,(H,17,18,20)
InChIKeyBAHICYQJMLPTQF-UHFFFAOYSA-N
XLogP3.47
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.47
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 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one (CID 135402770) is 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one is CCC(C)Sc1nc(Cc2ccc([N+](=O)[O-])cc2)c(C)c(=O)[nH]1.
What is the InChIKey of 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is BAHICYQJMLPTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-10(2)23-16-17-14(11(3)15(20)18-16)9-12-5-7-13(8-6-12)19(21)22/h5-8,10H,4,9H2,1-3H3,(H,17,18,20).
What are the key properties of 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one?
2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 333.41 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-ylsulfanyl-5-methyl-4-[(4-nitrophenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135402770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).