ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C31H31F3N4O4 — CID 4574465

IUPACethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H31F3N4O4/c1-3-5-18-38-27(20-10-7-6-8-11-20)25(28(39)42-4-2)26(37-30(38)41)21-12-9-13-24(19-21)36-29(40)35-23-16-14-22(15-17-23)31(32,33)34/h6-17,19,26H,3-5,18H2,1-2H3,(H,37,41)(H2,35,36,40)
InChIKeyBDLCIVGFORWHFR-UHFFFAOYSA-N
MW580.61 g/mol
LogP7.19
Rot. Bonds9

About ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 4574465) has the molecular formula C31H31F3N4O4 and a molecular weight of 580.61 g/mol. Its IUPAC name is ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID4574465
Molecular FormulaC31H31F3N4O4
Molecular Weight580.61 g/mol
Exact Mass580.23
IUPAC Nameethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)C(C(=O)OCC)=C1c1ccccc1
InChIInChI=1S/C31H31F3N4O4/c1-3-5-18-38-27(20-10-7-6-8-11-20)25(28(39)42-4-2)26(37-30(38)41)21-12-9-13-24(19-21)36-29(40)35-23-16-14-22(15-17-23)31(32,33)34/h6-17,19,26H,3-5,18H2,1-2H3,(H,37,41)(H2,35,36,40)
InChIKeyBDLCIVGFORWHFR-UHFFFAOYSA-N
XLogP7.19
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.61
LogP ≤ 57.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-oxo-4-phenyl-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661436
ethyl (6S)-3-butyl-6-[3-(butylcarbamoylamino)phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 92958154
ethyl 3-butyl-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 3943964
ethyl 6-[3-(benzylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661630
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-(propanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661168
ethyl 3-butyl-6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661188
ethyl 6-[3-[(3-fluorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661606
ethyl (6S)-3-butyl-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411036
ethyl (6R)-6-[3-(1-adamantylcarbamoylamino)phenyl]-3-butyl-2-oxo-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 98411001
ethyl (6S)-3-butyl-2-oxo-4-phenyl-6-[3-[[(1R,2R)-2-phenylcyclopropanecarbonyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 98401369
ethyl 3-butyl-2-oxo-6-[3-[(2-phenoxyacetyl)amino]phenyl]-4-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661189
ethyl 6-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]-2-oxo-4-phenyl-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661614

Frequently Asked Questions

What is the IUPAC name of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 4574465) is ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCCCN1C(=O)NC(c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2)C(C(=O)OCC)=C1c1ccccc1.
What is the InChIKey of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BDLCIVGFORWHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O4/c1-3-5-18-38-27(20-10-7-6-8-11-20)25(28(39)42-4-2)26(37-30(38)41)21-12-9-13-24(19-21)36-29(40)35-23-16-14-22(15-17-23)31(32,33)34/h6-17,19,26H,3-5,18H2,1-2H3,(H,37,41)(H2,35,36,40).
What are the key properties of ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 580.61 g/mol, XLogP of 7.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 4574465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).