ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate

C23H33N5O4 — CID 93139897

IUPACethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1
InChIInChI=1S/C23H33N5O4/c1-4-24-22(30)28-13-9-12-27(14-15-28)16-18-19(21(29)32-5-2)20(25-23(31)26(18)3)17-10-7-6-8-11-17/h6-8,10-11,20H,4-5,9,12-16H2,1-3H3,(H,24,30)(H,25,31)/t20-/m1/s1
InChIKeyZGCMILNDIHTODP-HXUWFJFHSA-N
MW443.55 g/mol
LogP1.94
Rot. Bonds6

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

ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93139897) has the molecular formula C23H33N5O4 and a molecular weight of 443.55 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93139897
Molecular FormulaC23H33N5O4
Molecular Weight443.55 g/mol
Exact Mass443.25
IUPAC Nameethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1
InChIInChI=1S/C23H33N5O4/c1-4-24-22(30)28-13-9-12-27(14-15-28)16-18-19(21(29)32-5-2)20(25-23(31)26(18)3)17-10-7-6-8-11-17/h6-8,10-11,20H,4-5,9,12-16H2,1-3H3,(H,24,30)(H,25,31)/t20-/m1/s1
InChIKeyZGCMILNDIHTODP-HXUWFJFHSA-N
XLogP1.94
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl (6S)-3-methyl-2-oxo-6-(3-phenoxyphenyl)-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98360565
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93142300
ethyl (6R)-6-(2,5-dimethylphenyl)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142224
ethyl (6S)-4-[[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139845
ethyl (6S)-3-methyl-6-(2-methylphenyl)-2-oxo-4-[[4-(propylcarbamoyl)-1,4-diazepan-1-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140124
ethyl (6R)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143526
ethyl (6S)-3-ethyl-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93143525
ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93141066
ethyl (6R)-4-[[4-(4-fluorobenzoyl)piperazin-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 93139547
ethyl (6R)-3-methyl-2-oxo-4-[[4-(propan-2-ylcarbamoyl)-1,4-diazepan-1-yl]methyl]-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93140579
ethyl 4-[[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]methyl]-3-methyl-6-(3-methylphenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822445
ethyl 6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(4-propanoyl-1,4-diazepan-1-yl)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42822748

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate (CID 93139897) is ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3)NC(=O)N2C)CC1.
What is the InChIKey of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ZGCMILNDIHTODP-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H33N5O4/c1-4-24-22(30)28-13-9-12-27(14-15-28)16-18-19(21(29)32-5-2)20(25-23(31)26(18)3)17-10-7-6-8-11-17/h6-8,10-11,20H,4-5,9,12-16H2,1-3H3,(H,24,30)(H,25,31)/t20-/m1/s1.
What are the key properties of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 443.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93139897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).