4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde

C9H13N3O2 — CID 136679114

IUPAC4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde
SMILESCCN(CC)c1nc[nH]c(=O)c1C=O
InChIInChI=1S/C9H13N3O2/c1-3-12(4-2)8-7(5-13)9(14)11-6-10-8/h5-6H,3-4H2,1-2H3,(H,10,11,14)
InChIKeyIPTMPQMLBALCOA-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.43
Rot. Bonds4

About 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde

4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde (PubChem CID 136679114) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde
PubChem CID136679114
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde
SMILESCCN(CC)c1nc[nH]c(=O)c1C=O
InChIInChI=1S/C9H13N3O2/c1-3-12(4-2)8-7(5-13)9(14)11-6-10-8/h5-6H,3-4H2,1-2H3,(H,10,11,14)
InChIKeyIPTMPQMLBALCOA-UHFFFAOYSA-N
XLogP0.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde?
The IUPAC name of 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde (CID 136679114) is 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde is CCN(CC)c1nc[nH]c(=O)c1C=O.
What is the InChIKey of 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde?
The InChIKey is IPTMPQMLBALCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c1-3-12(4-2)8-7(5-13)9(14)11-6-10-8/h5-6H,3-4H2,1-2H3,(H,10,11,14).
What are the key properties of 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde?
4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde has a molecular weight of 195.22 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-6-oxo-1H-pyrimidine-5-carbaldehyde is sourced from PubChem (CID 136679114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).