5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one

C16H15IN4O3 — CID 71098940

IUPAC5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ncc(C2=NCC(=O)N(C)c3ccc(I)cc32)c(OC)n1
InChIInChI=1S/C16H15IN4O3/c1-21-12-5-4-9(17)6-10(12)14(18-8-13(21)22)11-7-19-16(24-3)20-15(11)23-2/h4-7H,8H2,1-3H3
InChIKeyMXFZUAOFGIURSL-UHFFFAOYSA-N
MW438.23 g/mol
LogP1.91
Rot. Bonds3

About 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one

5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one (PubChem CID 71098940) has the molecular formula C16H15IN4O3 and a molecular weight of 438.23 g/mol. Its IUPAC name is 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one
PubChem CID71098940
Molecular FormulaC16H15IN4O3
Molecular Weight438.23 g/mol
Exact Mass438.02
IUPAC Name5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ncc(C2=NCC(=O)N(C)c3ccc(I)cc32)c(OC)n1
InChIInChI=1S/C16H15IN4O3/c1-21-12-5-4-9(17)6-10(12)14(18-8-13(21)22)11-7-19-16(24-3)20-15(11)23-2/h4-7H,8H2,1-3H3
InChIKeyMXFZUAOFGIURSL-UHFFFAOYSA-N
XLogP1.91
TPSA76.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.23
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one (CID 71098940) is 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one is COc1ncc(C2=NCC(=O)N(C)c3ccc(I)cc32)c(OC)n1.
What is the InChIKey of 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is MXFZUAOFGIURSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN4O3/c1-21-12-5-4-9(17)6-10(12)14(18-8-13(21)22)11-7-19-16(24-3)20-15(11)23-2/h4-7H,8H2,1-3H3.
What are the key properties of 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one?
5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 438.23 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethoxypyrimidin-5-yl)-7-iodo-1-methyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 71098940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).