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

C19H21N5O6 — CID 135770247

IUPACmethyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate
SMILESCOC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2cc(OC)c(OC)c(OC)c2)=C1
InChIInChI=1S/C19H21N5O6/c1-24-16-14(17(25)22-19(20)21-16)10(8-11(23-24)18(26)30-5)9-6-12(27-2)15(29-4)13(7-9)28-3/h6-8H,1-5H3,(H3,20,21,22,25)
InChIKeyCNRWLCNFLJDBME-UHFFFAOYSA-N
MW415.41 g/mol
LogP0.79
Rot. Bonds5

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

methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate (PubChem CID 135770247) has the molecular formula C19H21N5O6 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate
PubChem CID135770247
Molecular FormulaC19H21N5O6
Molecular Weight415.41 g/mol
Exact Mass415.15
IUPAC Namemethyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate
SMILESCOC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2cc(OC)c(OC)c(OC)c2)=C1
InChIInChI=1S/C19H21N5O6/c1-24-16-14(17(25)22-19(20)21-16)10(8-11(23-24)18(26)30-5)9-6-12(27-2)15(29-4)13(7-9)28-3/h6-8H,1-5H3,(H3,20,21,22,25)
InChIKeyCNRWLCNFLJDBME-UHFFFAOYSA-N
XLogP0.79
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-4-one
CID 597783
2,4-diamino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136054599
6-Hydroxytrimethoprim
CID 135956782
(5R,6R)-2-amino-6,7-diphenyl-5-(3,4,5-trimethoxyphenyl)-5,6-dihydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 136192863
3-Amino-6-(3,4,5-trimethoxybenzyl)-1,2,4-triazin-5-ol
CID 135406833
2-amino-5-[[3,5-dimethoxy-4-(2-methoxyethoxy)phenyl]methyl]-1H-pyrimidin-6-one
CID 70473245
2-amino-7-imino-8-methyl-5-(3,4,5-trimethoxyphenyl)-3H-pyrido[2,3-d]pyrimidin-4-one
CID 135800599
7-amino-1-methyl-3-[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl]-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735694
8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylic acid
CID 137316004
(Z)-3-[2-amino-4-(methylamino)-6-oxo-1H-pyrimidin-5-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 137316005
3-(2-propan-2-ylidenehydrazinyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-4H-1,2,4-triazin-5-one
CID 135488812
4,6-Dihydroxy-5-[3,4,5-trimethoxybenzyl]pyrimidine
CID 626123

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The IUPAC name of methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate (CID 135770247) is methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate.
What is the SMILES notation for methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The canonical SMILES for methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate is COC(=O)C1=NN(C)c2nc(N)[nH]c(=O)c2C(c2cc(OC)c(OC)c(OC)c2)=C1.
What is the InChIKey of methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The InChIKey is CNRWLCNFLJDBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6/c1-24-16-14(17(25)22-19(20)21-16)10(8-11(23-24)18(26)30-5)9-6-12(27-2)15(29-4)13(7-9)28-3/h6-8H,1-5H3,(H3,20,21,22,25).
What are the key properties of methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate has a molecular weight of 415.41 g/mol, XLogP of 0.79, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-7H-pyrimido[4,5-c]diazepine-3-carboxylate is sourced from PubChem (CID 135770247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).