ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C26H38N4O3 — CID 55864797

IUPACethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(CC3CCCCC3)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C26H38N4O3/c1-2-33-25(31)23-22(27-26(32)28-24(23)21-12-7-4-8-13-21)19-30-15-9-14-29(16-17-30)18-20-10-5-3-6-11-20/h4,7-8,12-13,20,24H,2-3,5-6,9-11,14-19H2,1H3,(H2,27,28,32)
InChIKeySPDRSIDCRVJKKA-UHFFFAOYSA-N
MW454.62 g/mol
LogP3.45
Rot. Bonds7

About ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55864797) has the molecular formula C26H38N4O3 and a molecular weight of 454.62 g/mol. Its IUPAC name is ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55864797
Molecular FormulaC26H38N4O3
Molecular Weight454.62 g/mol
Exact Mass454.29
IUPAC Nameethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCCN(CC3CCCCC3)CC2)NC(=O)NC1c1ccccc1
InChIInChI=1S/C26H38N4O3/c1-2-33-25(31)23-22(27-26(32)28-24(23)21-12-7-4-8-13-21)19-30-15-9-14-29(16-17-30)18-20-10-5-3-6-11-20/h4,7-8,12-13,20,24H,2-3,5-6,9-11,14-19H2,1H3,(H2,27,28,32)
InChIKeySPDRSIDCRVJKKA-UHFFFAOYSA-N
XLogP3.45
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl 6-[(4-acetylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564947
ethyl (4S)-6-(morpholin-4-ylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92852636
ethyl (4S)-6-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 28819593
ethyl (4R)-6-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51605222
ethyl 6-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46666054
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-(pyrrolidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51604736
ethyl 6-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46255847
ethyl 4-(4-fluorophenyl)-2-oxo-6-[(4-phenylpiperazin-1-yl)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46276470
ethyl (4S)-6-(azepan-1-ylmethyl)-4-(3-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 95184343
methyl 2-oxo-4-phenyl-6-(piperidin-1-ylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51366425
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-[[(3R)-3-phenylpiperidin-1-yl]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93185301

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55864797) is ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(CC3CCCCC3)CC2)NC(=O)NC1c1ccccc1.
What is the InChIKey of ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SPDRSIDCRVJKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O3/c1-2-33-25(31)23-22(27-26(32)28-24(23)21-12-7-4-8-13-21)19-30-15-9-14-29(16-17-30)18-20-10-5-3-6-11-20/h4,7-8,12-13,20,24H,2-3,5-6,9-11,14-19H2,1H3,(H2,27,28,32).
What are the key properties of ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 454.62 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55864797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).