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

C17H20N2O2 — CID 4751532

IUPAC2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCOc1ccc(-c2cc(=O)n3c(n2)CCCCC3)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-14-9-7-13(8-10-14)15-12-17(20)19-11-5-3-4-6-16(19)18-15/h7-10,12H,2-6,11H2,1H3
InChIKeyCSFFJVGSLXRANJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.04
Rot. Bonds3

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

2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (PubChem CID 4751532) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
PubChem CID4751532
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one
SMILESCCOc1ccc(-c2cc(=O)n3c(n2)CCCCC3)cc1
InChIInChI=1S/C17H20N2O2/c1-2-21-14-9-7-13(8-10-14)15-12-17(20)19-11-5-3-4-6-16(19)18-15/h7-10,12H,2-6,11H2,1H3
InChIKeyCSFFJVGSLXRANJ-UHFFFAOYSA-N
XLogP3.04
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one (CID 4751532) is 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is CCOc1ccc(-c2cc(=O)n3c(n2)CCCCC3)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is CSFFJVGSLXRANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-21-14-9-7-13(8-10-14)15-12-17(20)19-11-5-3-4-6-16(19)18-15/h7-10,12H,2-6,11H2,1H3.
What are the key properties of 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one?
2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 284.36 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 4751532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).