1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde

C8H11N2O3P — CID 58730509

IUPAC1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCCn1c(=O)cc(C=O)n(PC)c1=O
InChIInChI=1S/C8H11N2O3P/c1-3-9-7(12)4-6(5-11)10(14-2)8(9)13/h4-5,14H,3H2,1-2H3
InChIKeyZUBDLBUHRMQJFG-UHFFFAOYSA-N
MW214.16 g/mol
LogP-0.09
Rot. Bonds3

About 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde

1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde (PubChem CID 58730509) has the molecular formula C8H11N2O3P and a molecular weight of 214.16 g/mol. Its IUPAC name is 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde
PubChem CID58730509
Molecular FormulaC8H11N2O3P
Molecular Weight214.16 g/mol
Exact Mass214.05
IUPAC Name1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde
SMILESCCn1c(=O)cc(C=O)n(PC)c1=O
InChIInChI=1S/C8H11N2O3P/c1-3-9-7(12)4-6(5-11)10(14-2)8(9)13/h4-5,14H,3H2,1-2H3
InChIKeyZUBDLBUHRMQJFG-UHFFFAOYSA-N
XLogP-0.09
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.16
LogP ≤ 5-0.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde?
The IUPAC name of 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde (CID 58730509) is 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde.
What is the SMILES notation for 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde?
The canonical SMILES for 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde is CCn1c(=O)cc(C=O)n(PC)c1=O.
What is the InChIKey of 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde?
The InChIKey is ZUBDLBUHRMQJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N2O3P/c1-3-9-7(12)4-6(5-11)10(14-2)8(9)13/h4-5,14H,3H2,1-2H3.
What are the key properties of 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde?
1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde has a molecular weight of 214.16 g/mol, XLogP of -0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methylphosphanyl-2,6-dioxopyrimidine-4-carbaldehyde is sourced from PubChem (CID 58730509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).