4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde

C9H10N2O3 — CID 136693519

IUPAC4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C9H10N2O3/c12-5-8-10-7-2-4-14-3-1-6(7)9(13)11-8/h5H,1-4H2,(H,10,11,13)
InChIKeySUGIJCSLLUDAJU-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.30
Rot. Bonds1

About 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde

4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde (PubChem CID 136693519) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde
PubChem CID136693519
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde
SMILESO=Cc1nc2c(c(=O)[nH]1)CCOCC2
InChIInChI=1S/C9H10N2O3/c12-5-8-10-7-2-4-14-3-1-6(7)9(13)11-8/h5H,1-4H2,(H,10,11,13)
InChIKeySUGIJCSLLUDAJU-UHFFFAOYSA-N
XLogP-0.30
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(methylamino)propyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136671984
2-(aminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136693527
2-[2-(methylamino)ethyl]-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699500
2-(2-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699501
2-(3-aminopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699507
2-(3-hydroxypropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136699530
4-Oxo-3,5,6,8-tetrahydropyrano[3,4-d]pyrimidine-2-carbaldehyde
CID 136743926
2-(2-ethoxyethyl)-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136745764
2-(1-aminocyclopropyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136758141
2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866583
2-(methylaminomethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866593
2-(1-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866594

Frequently Asked Questions

What is the IUPAC name of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde?
The IUPAC name of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde (CID 136693519) is 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde.
What is the SMILES notation for 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde?
The canonical SMILES for 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde is O=Cc1nc2c(c(=O)[nH]1)CCOCC2.
What is the InChIKey of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde?
The InChIKey is SUGIJCSLLUDAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c12-5-8-10-7-2-4-14-3-1-6(7)9(13)11-8/h5H,1-4H2,(H,10,11,13).
What are the key properties of 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde?
4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde has a molecular weight of 194.19 g/mol, XLogP of -0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidine-2-carbaldehyde is sourced from PubChem (CID 136693519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).