2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

C27H30N6O2 — CID 160837699

IUPAC2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(N(C)c2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C27H30N6O2/c1-30(2)16-8-9-21(34)17-19-12-14-20(15-13-19)31(3)27-28-18-24-25(29-27)32(4)23-11-7-6-10-22(23)26(35)33(24)5/h6-15,18H,16-17H2,1-5H3/b9-8+
InChIKeyBICGAYJYHBPMSE-CMDGGOBGSA-N
MW470.58 g/mol
LogP3.83
Rot. Bonds7

About 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one

2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (PubChem CID 160837699) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
PubChem CID160837699
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC Name2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one
SMILESCN(C)C/C=C/C(=O)Cc1ccc(N(C)c2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1
InChIInChI=1S/C27H30N6O2/c1-30(2)16-8-9-21(34)17-19-12-14-20(15-13-19)31(3)27-28-18-24-25(29-27)32(4)23-11-7-6-10-22(23)26(35)33(24)5/h6-15,18H,16-17H2,1-5H3/b9-8+
InChIKeyBICGAYJYHBPMSE-CMDGGOBGSA-N
XLogP3.83
TPSA72.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The IUPAC name of 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one (CID 160837699) is 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The canonical SMILES for 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is CN(C)C/C=C/C(=O)Cc1ccc(N(C)c2ncc3c(n2)N(C)c2ccccc2C(=O)N3C)cc1.
What is the InChIKey of 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
The InChIKey is BICGAYJYHBPMSE-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-30(2)16-8-9-21(34)17-19-12-14-20(15-13-19)31(3)27-28-18-24-25(29-27)32(4)23-11-7-6-10-22(23)26(35)33(24)5/h6-15,18H,16-17H2,1-5H3/b9-8+.
What are the key properties of 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one?
2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one has a molecular weight of 470.58 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-5-(dimethylamino)-2-oxopent-3-enyl]-N-methylanilino]-5,11-dimethylpyrimido[4,5-b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 160837699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).