4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

C18H26N6O — CID 134789044

About 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one

4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (PubChem CID 134789044) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

Molecular Properties

• Compound Name: 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
• PubChem CID: 134789044
• Molecular Formula: C18H26N6O
• Molecular Weight: 342.45 g/mol
• Exact Mass: 342.22
• IUPAC Name: 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one
• SMILES: CC1C=CC(C)N1c1ncnc2c1CN(C1CCNC1)C(=O)CN2C
• InChI: InChI=1S/C18H26N6O/c1-12-4-5-13(2)24(12)18-15-9-23(14-6-7-19-8-14)16(25)10-22(3)17(15)20-11-21-18/h4-5,11-14,19H,6-10H2,1-3H3
• InChIKey: AHZCJLUBZOHOHD-UHFFFAOYSA-N
• XLogP: 0.77
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	342.45
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The IUPAC name of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one (CID 134789044) is 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one.

What is the SMILES notation for 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The canonical SMILES for 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is CC1C=CC(C)N1c1ncnc2c1CN(C1CCNC1)C(=O)CN2C.

What is the InChIKey of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

The InChIKey is AHZCJLUBZOHOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-12-4-5-13(2)24(12)18-15-9-23(14-6-7-19-8-14)16(25)10-22(3)17(15)20-11-21-18/h4-5,11-14,19H,6-10H2,1-3H3.

What are the key properties of 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one?

4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one has a molecular weight of 342.45 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dimethyl-2,5-dihydropyrrol-1-yl)-9-methyl-6-pyrrolidin-3-yl-5,8-dihydropyrimido[4,5-e][1,4]diazepin-7-one is sourced from PubChem (CID 134789044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).