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

C20H26N4O2 — CID 56886958

IUPAC4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CC=CC3)n1)CCN(Cc1ccco1)CC2
InChIInChI=1S/C20H26N4O2/c1-2-25-15-19-21-18-8-12-23(14-16-6-5-13-26-16)11-7-17(18)20(22-19)24-9-3-4-10-24/h3-6,13H,2,7-12,14-15H2,1H3
InChIKeyVMKHMQXVZZDUIB-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.58
Rot. Bonds6

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

4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56886958) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56886958
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CC=CC3)n1)CCN(Cc1ccco1)CC2
InChIInChI=1S/C20H26N4O2/c1-2-25-15-19-21-18-8-12-23(14-16-6-5-13-26-16)11-7-17(18)20(22-19)24-9-3-4-10-24/h3-6,13H,2,7-12,14-15H2,1H3
InChIKeyVMKHMQXVZZDUIB-UHFFFAOYSA-N
XLogP2.58
TPSA54.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.58
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-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56886958) is 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCOCc1nc2c(c(N3CC=CC3)n1)CCN(Cc1ccco1)CC2.
What is the InChIKey of 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is VMKHMQXVZZDUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-25-15-19-21-18-8-12-23(14-16-6-5-13-26-16)11-7-17(18)20(22-19)24-9-3-4-10-24/h3-6,13H,2,7-12,14-15H2,1H3.
What are the key properties of 4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-7-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 354.45 g/mol, XLogP of 2.58, 6 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-(furan-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56886958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).