4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C20H30N4O2 — CID 56910052

IUPAC4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CC=CC3)n1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C20H30N4O2/c1-2-25-15-19-21-18-6-12-23(16-7-13-26-14-8-16)11-5-17(18)20(22-19)24-9-3-4-10-24/h3-4,16H,2,5-15H2,1H3
InChIKeyYSVPUSJGYQNBAA-UHFFFAOYSA-N
MW358.49 g/mol
LogP1.97
Rot. Bonds5

About 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56910052) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56910052
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CC=CC3)n1)CCN(C1CCOCC1)CC2
InChIInChI=1S/C20H30N4O2/c1-2-25-15-19-21-18-6-12-23(16-7-13-26-14-8-16)11-5-17(18)20(22-19)24-9-3-4-10-24/h3-4,16H,2,5-15H2,1H3
InChIKeyYSVPUSJGYQNBAA-UHFFFAOYSA-N
XLogP1.97
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56910052) is 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCOCc1nc2c(c(N3CC=CC3)n1)CCN(C1CCOCC1)CC2.
What is the InChIKey of 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is YSVPUSJGYQNBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-2-25-15-19-21-18-6-12-23(16-7-13-26-14-8-16)11-5-17(18)20(22-19)24-9-3-4-10-24/h3-4,16H,2,5-15H2,1H3.
What are the key properties of 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 358.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(oxan-4-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56910052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).