7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

C28H32ClN3O5 — CID 144707524

IUPAC7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
SMILESCCc1cccc(OC2=Nc3c(c(=O)n(CCOCCO)c(=O)n3C)CCC2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H32ClN3O5/c1-3-19-5-4-6-23(18-19)37-26-21(17-20-7-10-22(29)11-8-20)9-12-24-25(30-26)31(2)28(35)32(27(24)34)13-15-36-16-14-33/h4-8,10-11,18,21,33H,3,9,12-17H2,1-2H3
InChIKeyBZHBOVNHHSWWKC-UHFFFAOYSA-N
MW526.03 g/mol
LogP3.69
Rot. Bonds9

About 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (PubChem CID 144707524) has the molecular formula C28H32ClN3O5 and a molecular weight of 526.03 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
PubChem CID144707524
Molecular FormulaC28H32ClN3O5
Molecular Weight526.03 g/mol
Exact Mass525.20
IUPAC Name7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
SMILESCCc1cccc(OC2=Nc3c(c(=O)n(CCOCCO)c(=O)n3C)CCC2Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C28H32ClN3O5/c1-3-19-5-4-6-23(18-19)37-26-21(17-20-7-10-22(29)11-8-20)9-12-24-25(30-26)31(2)28(35)32(27(24)34)13-15-36-16-14-33/h4-8,10-11,18,21,33H,3,9,12-17H2,1-2H3
InChIKeyBZHBOVNHHSWWKC-UHFFFAOYSA-N
XLogP3.69
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.03
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (CID 144707524) is 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is CCc1cccc(OC2=Nc3c(c(=O)n(CCOCCO)c(=O)n3C)CCC2Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
The InChIKey is BZHBOVNHHSWWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O5/c1-3-19-5-4-6-23(18-19)37-26-21(17-20-7-10-22(29)11-8-20)9-12-24-25(30-26)31(2)28(35)32(27(24)34)13-15-36-16-14-33/h4-8,10-11,18,21,33H,3,9,12-17H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?
7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione has a molecular weight of 526.03 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-8-(3-ethylphenoxy)-3-[2-(2-hydroxyethoxy)ethyl]-1-methyl-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is sourced from PubChem (CID 144707524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).