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

C25H34N4O4 — CID 42822445

IUPACethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CC3)CC2)N(C)C(=O)NC1c1cccc(C)c1
InChIInChI=1S/C25H34N4O4/c1-4-33-24(31)21-20(16-28-11-6-12-29(14-13-28)23(30)18-9-10-18)27(3)25(32)26-22(21)19-8-5-7-17(2)15-19/h5,7-8,15,18,22H,4,6,9-14,16H2,1-3H3,(H,26,32)
InChIKeyLQSQXAGGQSKEGA-UHFFFAOYSA-N
MW454.57 g/mol
LogP2.45
Rot. Bonds6

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

ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42822445) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42822445
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Nameethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(C(=O)C3CC3)CC2)N(C)C(=O)NC1c1cccc(C)c1
InChIInChI=1S/C25H34N4O4/c1-4-33-24(31)21-20(16-28-11-6-12-29(14-13-28)23(30)18-9-10-18)27(3)25(32)26-22(21)19-8-5-7-17(2)15-19/h5,7-8,15,18,22H,4,6,9-14,16H2,1-3H3,(H,26,32)
InChIKeyLQSQXAGGQSKEGA-UHFFFAOYSA-N
XLogP2.45
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6S)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139627
ethyl (6R)-4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-6-(3-fluorophenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93140237
ethyl (6R)-4-[(4-ethylpiperazin-1-yl)methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139242
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
ethyl 4-[[4-(4-chlorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822446
ethyl (6R)-4-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-3-methyl-6-(4-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141022
ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142122
ethyl 4-[[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42821771
ethyl 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748
ethyl 3-ethyl-6-(3-methylphenyl)-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42823093
ethyl (6R)-4-[[4-(4-methoxybenzoyl)piperazin-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93139620
ethyl (6S)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propanoylpiperazin-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140229

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42822445) is ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)C3CC3)CC2)N(C)C(=O)NC1c1cccc(C)c1.
What is the InChIKey of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LQSQXAGGQSKEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-4-33-24(31)21-20(16-28-11-6-12-29(14-13-28)23(30)18-9-10-18)27(3)25(32)26-22(21)19-8-5-7-17(2)15-19/h5,7-8,15,18,22H,4,6,9-14,16H2,1-3H3,(H,26,32).
What are the key properties of ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 454.57 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42822445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).