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

C26H26F6N4O4 — CID 42661589

IUPACethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C26H26F6N4O4/c1-4-9-36-14(3)20(22(37)40-5-2)21(35-24(36)39)15-7-6-8-18(10-15)33-23(38)34-19-12-16(25(27,28)29)11-17(13-19)26(30,31)32/h6-8,10-13,21H,4-5,9H2,1-3H3,(H,35,39)(H2,33,34,38)
InChIKeyAIJIGCGWXUYTBN-UHFFFAOYSA-N
MW572.51 g/mol
LogP6.68
Rot. Bonds7

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

ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42661589) has the molecular formula C26H26F6N4O4 and a molecular weight of 572.51 g/mol. Its IUPAC name is ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42661589
Molecular FormulaC26H26F6N4O4
Molecular Weight572.51 g/mol
Exact Mass572.19
IUPAC Nameethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCCN1C(=O)NC(c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)C(C(=O)OCC)=C1C
InChIInChI=1S/C26H26F6N4O4/c1-4-9-36-14(3)20(22(37)40-5-2)21(35-24(36)39)15-7-6-8-18(10-15)33-23(38)34-19-12-16(25(27,28)29)11-17(13-19)26(30,31)32/h6-8,10-13,21H,4-5,9H2,1-3H3,(H,35,39)(H2,33,34,38)
InChIKeyAIJIGCGWXUYTBN-UHFFFAOYSA-N
XLogP6.68
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (6R)-4-methyl-2-oxo-3-propyl-6-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93098814
2-methoxyethyl 4-methyl-2-oxo-3-propyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 3978255
ethyl 6-[3-(tert-butylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756689
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4006461
ethyl (6R)-6-[3-[(2,6-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098830
ethyl (6S)-6-[3-[(2,3-dichlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098821
methyl (6S)-6-[3-[(3,5-dimethoxyphenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098883
ethyl 4-methyl-6-[3-[(2-methylbenzoyl)amino]phenyl]-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42661114
2-methylpropyl 6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5227089
ethyl 3-butyl-2-oxo-4-phenyl-6-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4574465
2-methylpropyl (6R)-6-[3-[(4-chlorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098850
2-methoxyethyl (6R)-6-[3-[(3-chloro-4-fluorophenyl)carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 93098846

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate (CID 42661589) is ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is CCCN1C(=O)NC(c2cccc(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)C(C(=O)OCC)=C1C.
What is the InChIKey of ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is AIJIGCGWXUYTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6N4O4/c1-4-9-36-14(3)20(22(37)40-5-2)21(35-24(36)39)15-7-6-8-18(10-15)33-23(38)34-19-12-16(25(27,28)29)11-17(13-19)26(30,31)32/h6-8,10-13,21H,4-5,9H2,1-3H3,(H,35,39)(H2,33,34,38).
What are the key properties of ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 572.51 g/mol, XLogP of 6.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42661589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).