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

C19H21N5O5 — CID 135800595

IUPACethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
SMILESCCOC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2ccc(OC)c(OC)c2)=C1
InChIInChI=1S/C19H21N5O5/c1-5-29-18(26)12-9-11(10-6-7-13(27-3)14(8-10)28-4)15-16(24(2)23-12)21-19(20)22-17(15)25/h6-9H,5H2,1-4H3,(H3,20,21,22,25)
InChIKeyMXBURRLUBVMABL-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.17
Rot. Bonds5

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

ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate (PubChem CID 135800595) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
PubChem CID135800595
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Nameethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
SMILESCCOC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2ccc(OC)c(OC)c2)=C1
InChIInChI=1S/C19H21N5O5/c1-5-29-18(26)12-9-11(10-6-7-13(27-3)14(8-10)28-4)15-16(24(2)23-12)21-19(20)22-17(15)25/h6-9H,5H2,1-4H3,(H3,20,21,22,25)
InChIKeyMXBURRLUBVMABL-UHFFFAOYSA-N
XLogP1.17
TPSA132.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate with MolForge

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Related Compounds

3-[(2E)-2-butylidenehydrazinyl]-6-(3,4-dimethoxybenzyl)-1,2,4-triazin-5(2H)-one
CID 135400233
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135484238
6-(3,4-dimethoxybenzyl)-3-[(2E)-2-heptylidenehydrazinyl]-1,2,4-triazin-5(2H)-one
CID 135526886
1H-Pyrimido(4,5-c)-1,2-diazepine-3-carboxylic acid, 6,7-dihydro-8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-, methyl ester
CID 135770247
8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid
CID 137316004
3-(2-butylidenehydrazinyl)-6-[(3,4-dimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135416655
5-butyl-2-[(2E)-2-(3,4-dimethoxybenzylidene)hydrazinyl]-6-methylpyrimidin-4-ol
CID 135421701
6-[(3,4-dimethoxyphenyl)methyl]-3-(2-heptylidenehydrazinyl)-4H-1,2,4-triazin-5-one
CID 135435491
6-[(3,4-dimethoxyphenyl)methyl]-3-[2-(1-phenylethylidene)hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135537189
7-amino-3-[2-(3,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735681
7-amino-1-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735683
7-amino-3-[(3,4-dimethoxyphenyl)methyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735684

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The IUPAC name of ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate (CID 135800595) is ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The canonical SMILES for ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate is CCOC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2ccc(OC)c(OC)c2)=C1.
What is the InChIKey of ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The InChIKey is MXBURRLUBVMABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-5-29-18(26)12-9-11(10-6-7-13(27-3)14(8-10)28-4)15-16(24(2)23-12)21-19(20)22-17(15)25/h6-9H,5H2,1-4H3,(H3,20,21,22,25).
What are the key properties of ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate has a molecular weight of 399.41 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate is sourced from PubChem (CID 135800595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).