ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate

C19H21N5O5 — CID 135800596

IUPACethyl 8-amino-5-(2,4-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)cc2OC)=C1
InChIInChI=1S/C19H21N5O5/c1-5-29-18(26)13-9-12(11-7-6-10(27-3)8-14(11)28-4)15-16(24(2)23-13)21-19(20)22-17(15)25/h6-9H,5H2,1-4H3,(H3,20,21,22,25)
InChIKeyDVMSOWUWQFKVND-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.17
Rot. Bonds5

About ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate

ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate (PubChem CID 135800596) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
PubChem CID135800596
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Nameethyl 8-amino-5-(2,4-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)cc2OC)=C1
InChIInChI=1S/C19H21N5O5/c1-5-29-18(26)13-9-12(11-7-6-10(27-3)8-14(11)28-4)15-16(24(2)23-13)21-19(20)22-17(15)25/h6-9H,5H2,1-4H3,(H3,20,21,22,25)
InChIKeyDVMSOWUWQFKVND-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-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate with MolForge

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Related Compounds

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
7-amino-3-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]-1-methyl-6H-pyrimido[4,5-c]pyridazine-4,5-dione
CID 135735690
ethyl 8-amino-5-(3,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate
CID 135800595
2-Amino-5-(4-(3-(dimethylamino)propoxy)-2-methoxybenzyl)-6-methylpyrimidin-4-ol
CID 136377360
2-amino-5-[[4-[3-(dimethylamino)propoxy]-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one;carbonic acid;guanidine
CID 136378536
2-Amino-5-[4-(benzyloxy)-2-methoxybenzyl]-6-methylpyrimidin-4-ol
CID 136423477
2-Amino-5-(4-(3-hydroxypropoxy)-2-methoxybenzyl)-6-methylpyrimidin-4-ol hydrochloride
CID 136591127
2-amino-5-[[4-(3-hydroxypropoxy)-2-methoxyphenyl]methyl]-4-methyl-1H-pyrimidin-6-one
CID 136591128
2-amino-5-[(2-methoxy-4-propoxyphenyl)methyl]-4-methyl-1H-pyrimidin-6-one
CID 137047507
ethyl 4-amino-5-(2,4-dimethoxyphenyl)-7-methyl-2-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 23821094
2,4-diamino-5-[1-(2,4-dimethoxyphenyl)ethyl]-1H-pyrimidin-6-one
CID 135450770

Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The IUPAC name of ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate (CID 135800596) is ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate.
What is the SMILES notation for ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The canonical SMILES for ethyl 8-amino-5-(2,4-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)cc2OC)=C1.
What is the InChIKey of ethyl 8-amino-5-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
The InChIKey is DVMSOWUWQFKVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-5-29-18(26)13-9-12(11-7-6-10(27-3)8-14(11)28-4)15-16(24(2)23-13)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-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate?
ethyl 8-amino-5-(2,4-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-(2,4-dimethoxyphenyl)-1-methyl-6-oxo-7H-pyrimido[4,5-c]diazepine-3-carboxylate is sourced from PubChem (CID 135800596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).