2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H29N7O2 — CID 46843541

IUPAC2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIInChI=1S/C25H29N7O2/c1-4-34-22-15-17(32-13-11-30(2)12-14-32)9-10-19(22)28-25-26-16-20-23(29-25)31(3)21-8-6-5-7-18(21)24(33)27-20/h5-10,15-16H,4,11-14H2,1-3H3,(H,27,33)(H,26,28,29)
InChIKeySSUDAZLJAUAOMT-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 46843541) has the molecular formula C25H29N7O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID46843541
Molecular FormulaC25H29N7O2
Molecular Weight459.55 g/mol
Exact Mass459.24
IUPAC Name2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2
InChIInChI=1S/C25H29N7O2/c1-4-34-22-15-17(32-13-11-30(2)12-14-32)9-10-19(22)28-25-26-16-20-23(29-25)31(3)21-8-6-5-7-18(21)24(33)27-20/h5-10,15-16H,4,11-14H2,1-3H3,(H,27,33)(H,26,28,29)
InChIKeySSUDAZLJAUAOMT-UHFFFAOYSA-N
XLogP3.70
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 46843541) is 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2.
What is the InChIKey of 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is SSUDAZLJAUAOMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O2/c1-4-34-22-15-17(32-13-11-30(2)12-14-32)9-10-19(22)28-25-26-16-20-23(29-25)31(3)21-8-6-5-7-18(21)24(33)27-20/h5-10,15-16H,4,11-14H2,1-3H3,(H,27,33)(H,26,28,29).
What are the key properties of 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 459.55 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-4-(4-methylpiperazin-1-yl)anilino]-11-methyl-5H-pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 46843541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).