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

C19H28N4O — CID 56888215

IUPAC7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CC=CC3)n1)CCN(CC1CC1)CC2
InChIInChI=1S/C19H28N4O/c1-2-24-14-18-20-17-8-12-22(13-15-5-6-15)11-7-16(17)19(21-18)23-9-3-4-10-23/h3-4,15H,2,5-14H2,1H3
InChIKeyCZFXMRAFBRTCAM-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.20
Rot. Bonds6

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

7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 56888215) has the molecular formula C19H28N4O and a molecular weight of 328.46 g/mol. Its IUPAC name is 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID56888215
Molecular FormulaC19H28N4O
Molecular Weight328.46 g/mol
Exact Mass328.23
IUPAC Name7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCOCc1nc2c(c(N3CC=CC3)n1)CCN(CC1CC1)CC2
InChIInChI=1S/C19H28N4O/c1-2-24-14-18-20-17-8-12-22(13-15-5-6-15)11-7-16(17)19(21-18)23-9-3-4-10-23/h3-4,15H,2,5-14H2,1H3
InChIKeyCZFXMRAFBRTCAM-UHFFFAOYSA-N
XLogP2.20
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 56888215) is 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCOCc1nc2c(c(N3CC=CC3)n1)CCN(CC1CC1)CC2.
What is the InChIKey of 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is CZFXMRAFBRTCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O/c1-2-24-14-18-20-17-8-12-22(13-15-5-6-15)11-7-16(17)19(21-18)23-9-3-4-10-23/h3-4,15H,2,5-14H2,1H3.
What are the key properties of 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 328.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylmethyl)-4-(2,5-dihydropyrrol-1-yl)-2-(ethoxymethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 56888215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).