3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate

C16H18N2O2 — CID 13433695

IUPAC3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate
SMILESCc1c([O-])[n+]2c(n(-c3ccccc3)c1=O)CCCCC2
InChIInChI=1S/C16H18N2O2/c1-12-15(19)17-11-7-3-6-10-14(17)18(16(12)20)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyZNXURKIGZRAVHO-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.23
Rot. Bonds1

About 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate

3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate (PubChem CID 13433695) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate.

Molecular Properties

Compound Name3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate
PubChem CID13433695
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate
SMILESCc1c([O-])[n+]2c(n(-c3ccccc3)c1=O)CCCCC2
InChIInChI=1S/C16H18N2O2/c1-12-15(19)17-11-7-3-6-10-14(17)18(16(12)20)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3
InChIKeyZNXURKIGZRAVHO-UHFFFAOYSA-N
XLogP1.23
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4(3H)-Pyrimidinone, 2-methyl-3-(2-methylphenyl)-
CID 3062163
4H-Pyrido(1,2-a)pyrimidine-3-carboxamide, 6-methyl-4-oxo-N-phenyl-
CID 3079287
N-ethyl-7-methyl-4-oxo-N-phenyl-4H-pyrido[1,2-a]pyrimidine-3-carboxamide
CID 16010519
9-Methyl-3-(4-phenylpiperazine-1-carbonyl)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 16033034
US10280165, Example 5
CID 134489478
US10280165, Example 4
CID 134489483
US10280165, Example 8
CID 134489487
4(3H)-Pyrimidinone, 3-(2-fluorophenyl)-2-methyl-
CID 3071126
3-(4-Fluorophenyl)-2-methylpyrimidin-4(3H)-one
CID 3071127
6-Chloro-2-methyl-3-phenyl-3,4-dihydropyrimidin-4-one
CID 19754184
5-Acetyl-6-methyl-1-phenyl-4-piperidin-1-ylpyrimidin-2-one
CID 3243928
2-[4-(dimethylamino)phenyl]-7,8,9,10-tetrahydropyrimido[1,2-a]azepin-4(6H)-one
CID 4751522

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate?
The IUPAC name of 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate (CID 13433695) is 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate.
What is the SMILES notation for 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate?
The canonical SMILES for 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate is Cc1c([O-])[n+]2c(n(-c3ccccc3)c1=O)CCCCC2.
What is the InChIKey of 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate?
The InChIKey is ZNXURKIGZRAVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-15(19)17-11-7-3-6-10-14(17)18(16(12)20)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-11H2,1H3.
What are the key properties of 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate?
3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate has a molecular weight of 270.33 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-oxo-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-4-olate is sourced from PubChem (CID 13433695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).