5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

C13H19ClN4O2 — CID 11231842

IUPAC5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=c1[nH]c([O-])ncc1Cl
InChIInChI=1S/C9H16N2.C4H3ClN2O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;5-2-1-6-4(9)7-3(2)8/h1-8H2;1H,(H2,6,7,8,9)
InChIKeyBMNYUXNXHKRFMS-UHFFFAOYSA-N
MW298.77 g/mol
LogP0.46
Rot. Bonds

About 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium

5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (PubChem CID 11231842) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.

Molecular Properties

Compound Name5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID11231842
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
SMILESC1CCC2=[N+](CC1)CCCN2.O=c1[nH]c([O-])ncc1Cl
InChIInChI=1S/C9H16N2.C4H3ClN2O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;5-2-1-6-4(9)7-3(2)8/h1-8H2;1H,(H2,6,7,8,9)
InChIKeyBMNYUXNXHKRFMS-UHFFFAOYSA-N
XLogP0.46
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
CID 11242913

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The IUPAC name of 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium (CID 11231842) is 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium.
What is the SMILES notation for 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The canonical SMILES for 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is C1CCC2=[N+](CC1)CCCN2.O=c1[nH]c([O-])ncc1Cl.
What is the InChIKey of 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
The InChIKey is BMNYUXNXHKRFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C4H3ClN2O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;5-2-1-6-4(9)7-3(2)8/h1-8H2;1H,(H2,6,7,8,9).
What are the key properties of 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium?
5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium has a molecular weight of 298.77 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium is sourced from PubChem (CID 11231842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).