ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C26H36N4O5 — CID 42821862

IUPACethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)NC1c1ccccc1OC
InChIInChI=1S/C26H36N4O5/c1-4-30-20(17-28-13-8-14-29(16-15-28)24(31)18-11-12-18)22(25(32)35-5-2)23(27-26(30)33)19-9-6-7-10-21(19)34-3/h6-7,9-10,18,23H,4-5,8,11-17H2,1-3H3,(H,27,33)
InChIKeyYDXJWIDQNJNTNI-UHFFFAOYSA-N
MW484.60 g/mol
LogP2.54
Rot. Bonds8

About ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate

ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42821862) has the molecular formula C26H36N4O5 and a molecular weight of 484.60 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42821862
Molecular FormulaC26H36N4O5
Molecular Weight484.60 g/mol
Exact Mass484.27
IUPAC Nameethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)NC1c1ccccc1OC
InChIInChI=1S/C26H36N4O5/c1-4-30-20(17-28-13-8-14-29(16-15-28)24(31)18-11-12-18)22(25(32)35-5-2)23(27-26(30)33)19-9-6-7-10-21(19)34-3/h6-7,9-10,18,23H,4-5,8,11-17H2,1-3H3,(H,27,33)
InChIKeyYDXJWIDQNJNTNI-UHFFFAOYSA-N
XLogP2.54
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (6S)-4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,3-dichlorophenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144161
ethyl 6-(2-chlorophenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822782
ethyl (6R)-6-(2,5-dimethoxyphenyl)-3-ethyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93144139
ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822825
ethyl 4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821742
ethyl 6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-4-[[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823339
ethyl (6R)-4-[[4-(tert-butylcarbamoyl)piperazin-1-yl]methyl]-6-(2,3-dimethoxyphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144897
ethyl (6R)-6-(2,4-dimethoxyphenyl)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93144065
ethyl (6S)-6-(2,3-dimethoxyphenyl)-4-[[(3R)-3-ethoxycarbonylpiperidin-1-yl]methyl]-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 100886276
ethyl (6S)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-6-(2,4-dimethylphenyl)-3-ethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142144
ethyl 6-(2,3-dichlorophenyl)-3-ethyl-4-[[4-(4-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42823417
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,4-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821842

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42821862) is ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)C3CC3)CC2)N(CC)C(=O)NC1c1ccccc1OC.
What is the InChIKey of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is YDXJWIDQNJNTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O5/c1-4-30-20(17-28-13-8-14-29(16-15-28)24(31)18-11-12-18)22(25(32)35-5-2)23(27-26(30)33)19-9-6-7-10-21(19)34-3/h6-7,9-10,18,23H,4-5,8,11-17H2,1-3H3,(H,27,33).
What are the key properties of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-ethyl-6-(2-methoxyphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42821862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).