2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one

C11H8N4O5S — CID 135454603

IUPAC2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N4O5S/c1-6-4-10(16)13-11(12-6)21-9-3-2-7(14(17)18)5-8(9)15(19)20/h2-5H,1H3,(H,12,13,16)
InChIKeyMQRSKNRMJCUQTI-UHFFFAOYSA-N
MW308.28 g/mol
LogP2.05
Rot. Bonds4

About 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one

2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135454603) has the molecular formula C11H8N4O5S and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135454603
Molecular FormulaC11H8N4O5S
Molecular Weight308.28 g/mol
Exact Mass308.02
IUPAC Name2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1
InChIInChI=1S/C11H8N4O5S/c1-6-4-10(16)13-11(12-6)21-9-3-2-7(14(17)18)5-8(9)15(19)20/h2-5H,1H3,(H,12,13,16)
InChIKeyMQRSKNRMJCUQTI-UHFFFAOYSA-N
XLogP2.05
TPSA132.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135454603) is 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(Sc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MQRSKNRMJCUQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O5S/c1-6-4-10(16)13-11(12-6)21-9-3-2-7(14(17)18)5-8(9)15(19)20/h2-5H,1H3,(H,12,13,16).
What are the key properties of 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 308.28 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitrophenyl)sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135454603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).