2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

C17H20N2O3 — CID 5220495

IUPAC2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCOc1cc(-c2cc(=O)n3c(n2)CCCCC3)ccc1O
InChIInChI=1S/C17H20N2O3/c1-2-22-15-10-12(7-8-14(15)20)13-11-17(21)19-9-5-3-4-6-16(19)18-13/h7-8,10-11,20H,2-6,9H2,1H3
InChIKeyWRNJLZLUZJFBGZ-UHFFFAOYSA-N
MW300.36 g/mol
LogP2.74
Rot. Bonds3

About 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one

2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 5220495) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID5220495
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCOc1cc(-c2cc(=O)n3c(n2)CCCCC3)ccc1O
InChIInChI=1S/C17H20N2O3/c1-2-22-15-10-12(7-8-14(15)20)13-11-17(21)19-9-5-3-4-6-16(19)18-13/h7-8,10-11,20H,2-6,9H2,1H3
InChIKeyWRNJLZLUZJFBGZ-UHFFFAOYSA-N
XLogP2.74
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 5220495) is 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CCOc1cc(-c2cc(=O)n3c(n2)CCCCC3)ccc1O.
What is the InChIKey of 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is WRNJLZLUZJFBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-22-15-10-12(7-8-14(15)20)13-11-17(21)19-9-5-3-4-6-16(19)18-13/h7-8,10-11,20H,2-6,9H2,1H3.
What are the key properties of 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 300.36 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-4-hydroxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 5220495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).