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

C14H22N4O2 — CID 11242913

IUPAC5-methyl-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.Cc1cnc([O-])[nH]c1=O
InChIInChI=1S/C9H16N2.C5H6N2O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-3-2-6-5(9)7-4(3)8/h1-8H2;2H,1H3,(H2,6,7,8,9)
InChIKeyJRUUORGLQRTICX-UHFFFAOYSA-N
MW278.36 g/mol
LogP0.12
Rot. Bonds

About 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

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 (PubChem CID 11242913) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-methyl-6-oxo-1H-pyrimidin-2-olate;2,3,4,6,7,8,9,10-octahydro-1H-pyrimido[1,2-a]azepin-5-ium
PubChem CID11242913
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name5-methyl-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.Cc1cnc([O-])[nH]c1=O
InChIInChI=1S/C9H16N2.C5H6N2O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-3-2-6-5(9)7-4(3)8/h1-8H2;2H,1H3,(H2,6,7,8,9)
InChIKeyJRUUORGLQRTICX-UHFFFAOYSA-N
XLogP0.12
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-1-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)hexyl]pyrimidine-2,4-dione;hydrochloride
CID 396433
5-Methyl-1-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]pyrimidine-2,4-dione;hydrochloride
CID 396437
5-Methyl-1-[6-(1,4,5,6-tetrahydropyrimidin-2-yl)hexyl]pyrimidine-2,4-dione
CID 396434
5-Methyl-1-[4-(1,4,5,6-tetrahydropyrimidin-2-yl)butyl]pyrimidine-2,4-dione
CID 396438
3-methyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-2-one;3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 160149361
5-Methyl-1-[5-(1,4,5,6-tetrahydropyrimidin-2-yl)pentyl]pyrimidine-2,4-dione
CID 10778980
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
2-(azepan-3-yl)-5-methyl-1H-pyrimidin-6-one
CID 84675419
5-methyl-2-(piperidin-2-ylmethyl)-1H-pyrimidin-6-one
CID 84675424
5-(aminomethyl)-2-[2-(diethylamino)ethyl]-1H-pyrimidin-6-one
CID 104189920
5-(aminomethyl)-2-[2-(dimethylamino)ethyl]-1H-pyrimidin-6-one
CID 104189968
2-butyl-5-[(2-methylpropylamino)methyl]-1H-pyrimidin-6-one
CID 114206364

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC2=[N+](CC1)CCCN2.Cc1cnc([O-])[nH]c1=O.
What is the InChIKey of 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?
The InChIKey is JRUUORGLQRTICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C5H6N2O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-3-2-6-5(9)7-4(3)8/h1-8H2;2H,1H3,(H2,6,7,8,9).
What are the key properties of 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?
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 has a molecular weight of 278.36 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11242913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).