2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C25H21ClN6O2 — CID 57340662

IUPAC2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncc21
InChIInChI=1S/C25H21ClN6O2/c1-31-20-9-4-3-8-18(20)24(33)32(2)21-14-28-25(30-23(21)31)29-16-10-11-22(19(26)13-16)34-15-17-7-5-6-12-27-17/h3-14H,15H2,1-2H3,(H,28,29,30)
InChIKeyDHGCUTOPNQKCLE-UHFFFAOYSA-N
MW472.94 g/mol
LogP5.21
Rot. Bonds5

About 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 57340662) has the molecular formula C25H21ClN6O2 and a molecular weight of 472.94 g/mol. Its IUPAC name is 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID57340662
Molecular FormulaC25H21ClN6O2
Molecular Weight472.94 g/mol
Exact Mass472.14
IUPAC Name2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncc21
InChIInChI=1S/C25H21ClN6O2/c1-31-20-9-4-3-8-18(20)24(33)32(2)21-14-28-25(30-23(21)31)29-16-10-11-22(19(26)13-16)34-15-17-7-5-6-12-27-17/h3-14H,15H2,1-2H3,(H,28,29,30)
InChIKeyDHGCUTOPNQKCLE-UHFFFAOYSA-N
XLogP5.21
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.94
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 57340662) is 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN1C(=O)c2ccccc2N(C)c2nc(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncc21.
What is the InChIKey of 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is DHGCUTOPNQKCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O2/c1-31-20-9-4-3-8-18(20)24(33)32(2)21-14-28-25(30-23(21)31)29-16-10-11-22(19(26)13-16)34-15-17-7-5-6-12-27-17/h3-14H,15H2,1-2H3,(H,28,29,30).
What are the key properties of 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 472.94 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 57340662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).