6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide

C9H13N3O2 — CID 69400721

IUPAC6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESNC(=O)C1=CCN2CCOCCC2=N1
InChIInChI=1S/C9H13N3O2/c10-9(13)7-1-3-12-4-6-14-5-2-8(12)11-7/h1H,2-6H2,(H2,10,13)
InChIKeyVLCZBOPJDBMWPD-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.51
Rot. Bonds1

About 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide

6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide (PubChem CID 69400721) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide.

Molecular Properties

Compound Name6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
PubChem CID69400721
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide
SMILESNC(=O)C1=CCN2CCOCCC2=N1
InChIInChI=1S/C9H13N3O2/c10-9(13)7-1-3-12-4-6-14-5-2-8(12)11-7/h1H,2-6H2,(H2,10,13)
InChIKeyVLCZBOPJDBMWPD-UHFFFAOYSA-N
XLogP-0.51
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The IUPAC name of 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide (CID 69400721) is 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide.
What is the SMILES notation for 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The canonical SMILES for 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide is NC(=O)C1=CCN2CCOCCC2=N1.
What is the InChIKey of 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
The InChIKey is VLCZBOPJDBMWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-9(13)7-1-3-12-4-6-14-5-2-8(12)11-7/h1H,2-6H2,(H2,10,13).
What are the key properties of 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide?
6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide has a molecular weight of 195.22 g/mol, XLogP of -0.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,9,10-tetrahydro-4H-pyrimido[1,2-d][1,4]oxazepine-2-carboxamide is sourced from PubChem (CID 69400721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).