5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H22N6O2 — CID 57340658

IUPAC5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4ccccn4)cc3)ncc21
InChIInChI=1S/C25H22N6O2/c1-30-21-9-4-3-8-20(21)24(32)31(2)22-15-27-25(29-23(22)30)28-17-10-12-19(13-11-17)33-16-18-7-5-6-14-26-18/h3-15H,16H2,1-2H3,(H,27,28,29)
InChIKeyHBAXHVRVIHMVIE-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.55
Rot. Bonds5

About 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340658) has the molecular formula C25H22N6O2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340658
Molecular FormulaC25H22N6O2
Molecular Weight438.49 g/mol
Exact Mass438.18
IUPAC Name5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4ccccn4)cc3)ncc21
InChIInChI=1S/C25H22N6O2/c1-30-21-9-4-3-8-20(21)24(32)31(2)22-15-27-25(29-23(22)30)28-17-10-12-19(13-11-17)33-16-18-7-5-6-14-26-18/h3-15H,16H2,1-2H3,(H,27,28,29)
InChIKeyHBAXHVRVIHMVIE-UHFFFAOYSA-N
XLogP4.55
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340658) is 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4ccccn4)cc3)ncc21.
What is the InChIKey of 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is HBAXHVRVIHMVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O2/c1-30-21-9-4-3-8-20(21)24(32)31(2)22-15-27-25(29-23(22)30)28-17-10-12-19(13-11-17)33-16-18-7-5-6-14-26-18/h3-15H,16H2,1-2H3,(H,27,28,29).
What are the key properties of 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one?
5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 438.49 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-dimethyl-2-[4-(pyridin-2-ylmethoxy)anilino]pyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).