2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one

C22H22N4O — CID 143285049

IUPAC2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one
SMILESCCN1C(=O)C(c2ccccc2)CCc2nc(Nc3ccccc3)ncc21
InChIInChI=1S/C22H22N4O/c1-2-26-20-15-23-22(24-17-11-7-4-8-12-17)25-19(20)14-13-18(21(26)27)16-9-5-3-6-10-16/h3-12,15,18H,2,13-14H2,1H3,(H,23,24,25)
InChIKeyTZRLXLPEHQHQEF-UHFFFAOYSA-N
MW358.45 g/mol
LogP4.30
Rot. Bonds4

About 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one

2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one (PubChem CID 143285049) has the molecular formula C22H22N4O and a molecular weight of 358.45 g/mol. Its IUPAC name is 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one.

Molecular Properties

Compound Name2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one
PubChem CID143285049
Molecular FormulaC22H22N4O
Molecular Weight358.45 g/mol
Exact Mass358.18
IUPAC Name2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one
SMILESCCN1C(=O)C(c2ccccc2)CCc2nc(Nc3ccccc3)ncc21
InChIInChI=1S/C22H22N4O/c1-2-26-20-15-23-22(24-17-11-7-4-8-12-17)25-19(20)14-13-18(21(26)27)16-9-5-3-6-10-16/h3-12,15,18H,2,13-14H2,1H3,(H,23,24,25)
InChIKeyTZRLXLPEHQHQEF-UHFFFAOYSA-N
XLogP4.30
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.45
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one?
The IUPAC name of 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one (CID 143285049) is 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one.
What is the SMILES notation for 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one?
The canonical SMILES for 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one is CCN1C(=O)C(c2ccccc2)CCc2nc(Nc3ccccc3)ncc21.
What is the InChIKey of 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one?
The InChIKey is TZRLXLPEHQHQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O/c1-2-26-20-15-23-22(24-17-11-7-4-8-12-17)25-19(20)14-13-18(21(26)27)16-9-5-3-6-10-16/h3-12,15,18H,2,13-14H2,1H3,(H,23,24,25).
What are the key properties of 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one?
2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one has a molecular weight of 358.45 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-5-ethyl-7-phenyl-8,9-dihydro-7H-pyrimido[5,4-b]azepin-6-one is sourced from PubChem (CID 143285049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).