4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C18H23N3O — CID 97381263

IUPAC4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1ncnc2c1CCN(Cc1ccc(OC)cc1)CC2
InChIInChI=1S/C18H23N3O/c1-3-17-16-8-10-21(11-9-18(16)20-13-19-17)12-14-4-6-15(22-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeyYYGWMIBVWMYZRH-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.65
Rot. Bonds4

About 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 97381263) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID97381263
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1ncnc2c1CCN(Cc1ccc(OC)cc1)CC2
InChIInChI=1S/C18H23N3O/c1-3-17-16-8-10-21(11-9-18(16)20-13-19-17)12-14-4-6-15(22-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3
InChIKeyYYGWMIBVWMYZRH-UHFFFAOYSA-N
XLogP2.65
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 97381263) is 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1ncnc2c1CCN(Cc1ccc(OC)cc1)CC2.
What is the InChIKey of 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is YYGWMIBVWMYZRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O/c1-3-17-16-8-10-21(11-9-18(16)20-13-19-17)12-14-4-6-15(22-2)7-5-14/h4-7,13H,3,8-12H2,1-2H3.
What are the key properties of 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 297.40 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 97381263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).