ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

C31H33N3O6 — CID 42661000

IUPACethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H33N3O6/c1-5-16-34-28(21-10-8-7-9-11-21)26(30(36)40-6-2)27(33-31(34)37)20-12-14-23(15-13-20)32-29(35)22-17-24(38-3)19-25(18-22)39-4/h7-15,17-19,27H,5-6,16H2,1-4H3,(H,32,35)(H,33,37)
InChIKeyALHVVPRNQSGRSS-UHFFFAOYSA-N
MW543.62 g/mol
LogP5.41
Rot. Bonds10

About ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661000) has the molecular formula C31H33N3O6 and a molecular weight of 543.62 g/mol. Its IUPAC name is ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661000
Molecular FormulaC31H33N3O6
Molecular Weight543.62 g/mol
Exact Mass543.24
IUPAC Nameethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H33N3O6/c1-5-16-34-28(21-10-8-7-9-11-21)26(30(36)40-6-2)27(33-31(34)37)20-12-14-23(15-13-20)32-29(35)22-17-24(38-3)19-25(18-22)39-4/h7-15,17-19,27H,5-6,16H2,1-4H3,(H,32,35)(H,33,37)
InChIKeyALHVVPRNQSGRSS-UHFFFAOYSA-N
XLogP5.41
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.62
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661200
ethyl (6R)-3-butyl-6-[3-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411054
ethyl 6-[4-(dimethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 3991788
ethyl 6-(3-benzamidophenyl)-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661125
ethyl (6S)-6-[4-(ethylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098729
ethyl 6-[4-(3,3-dimethylbutanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756516
ethyl 6-[4-(nonanoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661004
ethyl 6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661614
ethyl 2-oxo-4-phenyl-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661436
ethyl 6-[4-(cyclohexylcarbamoylamino)phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661413
ethyl 6-[3-[(3-bromobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661146
ethyl 6-[3-[(3-fluorobenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661142

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661000) is ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2ccc(NC(=O)c3cc(OC)cc(OC)c3)cc2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is ALHVVPRNQSGRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O6/c1-5-16-34-28(21-10-8-7-9-11-21)26(30(36)40-6-2)27(33-31(34)37)20-12-14-23(15-13-20)32-29(35)22-17-24(38-3)19-25(18-22)39-4/h7-15,17-19,27H,5-6,16H2,1-4H3,(H,32,35)(H,33,37).
What are the key properties of ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 543.62 g/mol, XLogP of 5.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[(3,5-dimethoxybenzoyl)amino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).