8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid

C18H19N5O6 — CID 137316004

IUPAC8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid
SMILESCOc1cc(C2=CC(C(=O)O)=NN(C)c3nc(N)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C18H19N5O6/c1-23-15-13(16(24)21-18(19)20-15)9(7-10(22-23)17(25)26)8-5-11(27-2)14(29-4)12(6-8)28-3/h5-7H,1-4H3,(H,25,26)(H3,19,20,21,24)
InChIKeyVPAGLHJJMYPVOA-UHFFFAOYSA-N
MW401.38 g/mol
LogP0.70
Rot. Bonds5

About 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid

8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid (PubChem CID 137316004) has the molecular formula C18H19N5O6 and a molecular weight of 401.38 g/mol. Its IUPAC name is 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid.

Molecular Properties

Compound Name8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid
PubChem CID137316004
Molecular FormulaC18H19N5O6
Molecular Weight401.38 g/mol
Exact Mass401.13
IUPAC Name8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid
SMILESCOc1cc(C2=CC(C(=O)O)=NN(C)c3nc(N)[nH]c(=O)c32)cc(OC)c1OC
InChIInChI=1S/C18H19N5O6/c1-23-15-13(16(24)21-18(19)20-15)9(7-10(22-23)17(25)26)8-5-11(27-2)14(29-4)12(6-8)28-3/h5-7H,1-4H3,(H,25,26)(H3,19,20,21,24)
InChIKeyVPAGLHJJMYPVOA-UHFFFAOYSA-N
XLogP0.70
TPSA152.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid?
The IUPAC name of 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid (CID 137316004) is 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid.
What is the SMILES notation for 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid?
The canonical SMILES for 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid is COc1cc(C2=CC(C(=O)O)=NN(C)c3nc(N)[nH]c(=O)c32)cc(OC)c1OC.
What is the InChIKey of 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid?
The InChIKey is VPAGLHJJMYPVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O6/c1-23-15-13(16(24)21-18(19)20-15)9(7-10(22-23)17(25)26)8-5-11(27-2)14(29-4)12(6-8)28-3/h5-7H,1-4H3,(H,25,26)(H3,19,20,21,24).
What are the key properties of 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid?
8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid has a molecular weight of 401.38 g/mol, XLogP of 0.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid is sourced from PubChem (CID 137316004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).