3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

C10H13N3O3 — CID 69001521

IUPAC3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESNC(=O)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C10H13N3O3/c11-9(15)7-8(14)10(16)13-5-3-1-2-4-6(13)12-7/h14H,1-5H2,(H2,11,15)
InChIKeyJSHUMFLICBQSJY-UHFFFAOYSA-N
MW223.23 g/mol
LogP-0.23
Rot. Bonds1

About 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide

3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (PubChem CID 69001521) has the molecular formula C10H13N3O3 and a molecular weight of 223.23 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
PubChem CID69001521
Molecular FormulaC10H13N3O3
Molecular Weight223.23 g/mol
Exact Mass223.10
IUPAC Name3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide
SMILESNC(=O)c1nc2n(c(=O)c1O)CCCCC2
InChIInChI=1S/C10H13N3O3/c11-9(15)7-8(14)10(16)13-5-3-1-2-4-6(13)12-7/h14H,1-5H2,(H2,11,15)
InChIKeyJSHUMFLICBQSJY-UHFFFAOYSA-N
XLogP-0.23
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The IUPAC name of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide (CID 69001521) is 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide.
What is the SMILES notation for 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The canonical SMILES for 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is NC(=O)c1nc2n(c(=O)c1O)CCCCC2.
What is the InChIKey of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
The InChIKey is JSHUMFLICBQSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O3/c11-9(15)7-8(14)10(16)13-5-3-1-2-4-6(13)12-7/h14H,1-5H2,(H2,11,15).
What are the key properties of 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide?
3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide has a molecular weight of 223.23 g/mol, XLogP of -0.23, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxamide is sourced from PubChem (CID 69001521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).