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

C16H15N5O4 — CID 135800593

IUPACmethyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
SMILESCOC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2cccc(O)c2)=C1
InChIInChI=1S/C16H15N5O4/c1-21-13-12(14(23)19-16(17)18-13)10(7-11(20-21)15(24)25-2)8-4-3-5-9(22)6-8/h3-7,22H,1-2H3,(H3,17,18,19,23)
InChIKeyVRGFFRKDLOOJKV-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.47
Rot. Bonds2

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

methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate (PubChem CID 135800593) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
PubChem CID135800593
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Namemethyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
SMILESCOC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2cccc(O)c2)=C1
InChIInChI=1S/C16H15N5O4/c1-21-13-12(14(23)19-16(17)18-13)10(7-11(20-21)15(24)25-2)8-4-3-5-9(22)6-8/h3-7,22H,1-2H3,(H3,17,18,19,23)
InChIKeyVRGFFRKDLOOJKV-UHFFFAOYSA-N
XLogP0.47
TPSA133.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The IUPAC name of methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate (CID 135800593) is methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate.
What is the SMILES notation for methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The canonical SMILES for methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate is COC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2cccc(O)c2)=C1.
What is the InChIKey of methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The InChIKey is VRGFFRKDLOOJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-21-13-12(14(23)19-16(17)18-13)10(7-11(20-21)15(24)25-2)8-4-3-5-9(22)6-8/h3-7,22H,1-2H3,(H3,17,18,19,23).
What are the key properties of methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-5-(3-hydroxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate is sourced from PubChem (CID 135800593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).