2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

C31H29N7O4 — CID 54269484

IUPAC2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)Cn2c(=O)c(=NNc3ccccc3)c(=O)n(-c3ncccn3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C31H29N7O4/c1-21(2)37(23-14-16-24(42-3)17-15-23)27(39)20-36-25-12-7-8-13-26(25)38(31-32-18-9-19-33-31)30(41)28(29(36)40)35-34-22-10-5-4-6-11-22/h4-19,21,34H,20H2,1-3H3
InChIKeyRJDJYLXWFKOREZ-UHFFFAOYSA-N
MW563.62 g/mol
LogP3.32
Rot. Bonds8

About 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide

2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (PubChem CID 54269484) has the molecular formula C31H29N7O4 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
PubChem CID54269484
Molecular FormulaC31H29N7O4
Molecular Weight563.62 g/mol
Exact Mass563.23
IUPAC Name2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide
SMILESCOc1ccc(N(C(=O)Cn2c(=O)c(=NNc3ccccc3)c(=O)n(-c3ncccn3)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C31H29N7O4/c1-21(2)37(23-14-16-24(42-3)17-15-23)27(39)20-36-25-12-7-8-13-26(25)38(31-32-18-9-19-33-31)30(41)28(29(36)40)35-34-22-10-5-4-6-11-22/h4-19,21,34H,20H2,1-3H3
InChIKeyRJDJYLXWFKOREZ-UHFFFAOYSA-N
XLogP3.32
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.62
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide 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 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The IUPAC name of 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide (CID 54269484) is 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The canonical SMILES for 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is COc1ccc(N(C(=O)Cn2c(=O)c(=NNc3ccccc3)c(=O)n(-c3ncccn3)c3ccccc32)C(C)C)cc1.
What is the InChIKey of 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
The InChIKey is RJDJYLXWFKOREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N7O4/c1-21(2)37(23-14-16-24(42-3)17-15-23)27(39)20-36-25-12-7-8-13-26(25)38(31-32-18-9-19-33-31)30(41)28(29(36)40)35-34-22-10-5-4-6-11-22/h4-19,21,34H,20H2,1-3H3.
What are the key properties of 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide?
2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide has a molecular weight of 563.62 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-3-(phenylhydrazinylidene)-5-pyrimidin-2-yl-1,5-benzodiazepin-1-yl]-N-(4-methoxyphenyl)-N-propan-2-ylacetamide is sourced from PubChem (CID 54269484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).