2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde

C9H11N3O2 — CID 83862998

IUPAC2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde
SMILESNc1nc(C=O)c2c(n1)CCOCC2
InChIInChI=1S/C9H11N3O2/c10-9-11-7-2-4-14-3-1-6(7)8(5-13)12-9/h5H,1-4H2,(H2,10,11,12)
InChIKeyCAKABASJHCCNON-UHFFFAOYSA-N
MW193.21 g/mol
LogP-0.01
Rot. Bonds1

About 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde

2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde (PubChem CID 83862998) has the molecular formula C9H11N3O2 and a molecular weight of 193.21 g/mol. Its IUPAC name is 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde.

Molecular Properties

Compound Name2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde
PubChem CID83862998
Molecular FormulaC9H11N3O2
Molecular Weight193.21 g/mol
Exact Mass193.09
IUPAC Name2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde
SMILESNc1nc(C=O)c2c(n1)CCOCC2
InChIInChI=1S/C9H11N3O2/c10-9-11-7-2-4-14-3-1-6(7)8(5-13)12-9/h5H,1-4H2,(H2,10,11,12)
InChIKeyCAKABASJHCCNON-UHFFFAOYSA-N
XLogP-0.01
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-4-carbaldehyde
CID 83862973
2-amino-7-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-4-carbaldehyde
CID 83862997
4-methoxy-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine
CID 105448888
2-oxo-5,6,8,9-tetrahydro-1H-oxepino[4,5-d]pyrimidine-4-carbaldehyde
CID 83862991
4-methyl-5,7-dihydrofuro[3,4-d]pyrimidin-2-amine;4-methyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidin-2-amine;4-methyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine;4-methyl-5,6,7,9-tetrahydrooxepino[3,4-d]pyrimidin-2-amine;4-methyl-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-2-amine;4-methyl-5,7,8,9-tetrahydrooxepino[4,3-d]pyrimidin-2-amine
CID 158999257
2-(2-aminoethyl)-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866602
2-(2-aminoethyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-amine
CID 105461902
2-acetyl-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-4-one
CID 136866583
2-(3-aminopropyl)-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidin-4-amine
CID 105479388
4-methyl-6,8-dihydro-5H-pyrano[3,4-d]pyrimidine-2-carbaldehyde
CID 105437409
2-(4-oxo-5,6,8,9-tetrahydro-3H-oxepino[4,5-d]pyrimidin-2-yl)acetic acid
CID 136699527
4-amino-5,7-dihydrofuro[3,4-d]pyrimidine-2-carbaldehyde
CID 105432573

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde?
The IUPAC name of 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde (CID 83862998) is 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde.
What is the SMILES notation for 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde?
The canonical SMILES for 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde is Nc1nc(C=O)c2c(n1)CCOCC2.
What is the InChIKey of 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde?
The InChIKey is CAKABASJHCCNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3O2/c10-9-11-7-2-4-14-3-1-6(7)8(5-13)12-9/h5H,1-4H2,(H2,10,11,12).
What are the key properties of 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde?
2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde has a molecular weight of 193.21 g/mol, XLogP of -0.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,6,8,9-tetrahydrooxepino[4,5-d]pyrimidine-4-carbaldehyde is sourced from PubChem (CID 83862998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).