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

C16H19N2O2+ — CID 134875827

IUPAC4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one
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/p+1
InChIKeyZNXURKIGZRAVHO-UHFFFAOYSA-O
MW271.34 g/mol
LogP1.87
Rot. Bonds1

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

4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one (PubChem CID 134875827) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one.

Molecular Properties

Compound Name4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one
PubChem CID134875827
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one
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/p+1
InChIKeyZNXURKIGZRAVHO-UHFFFAOYSA-O
XLogP1.87
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one?
The IUPAC name of 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one (CID 134875827) is 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one.
What is the SMILES notation for 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one?
The canonical SMILES for 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one is Cc1c(O)[n+]2c(n(-c3ccccc3)c1=O)CCCCC2.
What is the InChIKey of 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one?
The InChIKey is ZNXURKIGZRAVHO-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one?
4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one has a molecular weight of 271.34 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one is sourced from PubChem (CID 134875827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).