4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

C23H32N6O2 — CID 46240434

IUPAC4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)N2
InChIInChI=1S/C23H32N6O2/c1-2-3-13-31-23-26-21(24)20-22(27-23)29(12-9-19(30)25-20)16-18-8-6-7-17(14-18)15-28-10-4-5-11-28/h6-8,14H,2-5,9-13,15-16H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyLTFKJYCBXGCDOE-UHFFFAOYSA-N
MW424.55 g/mol
LogP3.18
Rot. Bonds8

About 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one

4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (PubChem CID 46240434) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.

Molecular Properties

Compound Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
PubChem CID46240434
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
SMILESCCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)N2
InChIInChI=1S/C23H32N6O2/c1-2-3-13-31-23-26-21(24)20-22(27-23)29(12-9-19(30)25-20)16-18-8-6-7-17(14-18)15-28-10-4-5-11-28/h6-8,14H,2-5,9-13,15-16H2,1H3,(H,25,30)(H2,24,26,27)
InChIKeyLTFKJYCBXGCDOE-UHFFFAOYSA-N
XLogP3.18
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one 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 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The IUPAC name of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one (CID 46240434) is 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one.
What is the SMILES notation for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The canonical SMILES for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CCC(=O)N2.
What is the InChIKey of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
The InChIKey is LTFKJYCBXGCDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-2-3-13-31-23-26-21(24)20-22(27-23)29(12-9-19(30)25-20)16-18-8-6-7-17(14-18)15-28-10-4-5-11-28/h6-8,14H,2-5,9-13,15-16H2,1H3,(H,25,30)(H2,24,26,27).
What are the key properties of 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one?
4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one has a molecular weight of 424.55 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one is sourced from PubChem (CID 46240434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).