4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C18H22N4O — CID 56903928

IUPAC4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CC=CC3)n1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C18H22N4O/c1-14-19-17-5-10-21(12-15-6-11-23-13-15)9-4-16(17)18(20-14)22-7-2-3-8-22/h2-3,6,11,13H,4-5,7-10,12H2,1H3
InChIKeyJCYTVLIGTWLAMY-UHFFFAOYSA-N
MW310.40 g/mol
LogP2.36
Rot. Bonds3

About 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56903928) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56903928
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCc1nc2c(c(N3CC=CC3)n1)CCN(Cc1ccoc1)CC2
InChIInChI=1S/C18H22N4O/c1-14-19-17-5-10-21(12-15-6-11-23-13-15)9-4-16(17)18(20-14)22-7-2-3-8-22/h2-3,6,11,13H,4-5,7-10,12H2,1H3
InChIKeyJCYTVLIGTWLAMY-UHFFFAOYSA-N
XLogP2.36
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56903928) is 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is Cc1nc2c(c(N3CC=CC3)n1)CCN(Cc1ccoc1)CC2.
What is the InChIKey of 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is JCYTVLIGTWLAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O/c1-14-19-17-5-10-21(12-15-6-11-23-13-15)9-4-16(17)18(20-14)22-7-2-3-8-22/h2-3,6,11,13H,4-5,7-10,12H2,1H3.
What are the key properties of 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 310.40 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dihydropyrrol-1-yl)-7-(furan-3-ylmethyl)-2-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56903928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).