methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

C23H22F3N5O4 — CID 166690418

IUPACmethyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILES[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](/C(=C/C=C(/C#N)C=C)OC)N1C(N)=O
InChIInChI=1S/C23H22F3N5O4/c1-5-14(12-27)9-10-17(34-3)19-18(20(32)35-4)13(2)30(21(28)31(19)22(29)33)16-8-6-7-15(11-16)23(24,25)26/h5-11,19,28H,1H2,2-4H3,(H2,29,33)/b14-9+,17-10-,28-21-/t19-/m1/s1
InChIKeyOFABJNBIBCLACN-QLWNRLCBSA-N
MW489.45 g/mol
LogP3.82
Rot. Bonds6

About methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate

methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (PubChem CID 166690418) has the molecular formula C23H22F3N5O4 and a molecular weight of 489.45 g/mol. Its IUPAC name is methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
PubChem CID166690418
Molecular FormulaC23H22F3N5O4
Molecular Weight489.45 g/mol
Exact Mass489.16
IUPAC Namemethyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
SMILES[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](/C(=C/C=C(/C#N)C=C)OC)N1C(N)=O
InChIInChI=1S/C23H22F3N5O4/c1-5-14(12-27)9-10-17(34-3)19-18(20(32)35-4)13(2)30(21(28)31(19)22(29)33)16-8-6-7-15(11-16)23(24,25)26/h5-11,19,28H,1H2,2-4H3,(H2,29,33)/b14-9+,17-10-,28-21-/t19-/m1/s1
InChIKeyOFABJNBIBCLACN-QLWNRLCBSA-N
XLogP3.82
TPSA132.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.45
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-carbamoyl-4-[(2Z,4E)-5-cyano-1-oxohepta-2,4,6-trien-2-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144648835
(3E,5E)-3-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-6-cyanoocta-3,5,7-trienoic acid
CID 166690446
methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-(ethylcarbamoylamino)hexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690350
methyl (4R)-3-carbamoyl-4-[(3E,5E)-6-cyano-1-(4-methylmorpholin-4-ium-4-yl)octa-3,5,7-trien-3-yl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144649026
(4S)-4-[(1Z,3E)-1-bromo-4-cyanohexa-1,3,5-trienyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid
CID 166690432
buta-1,3-diene;[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]methyl-bis(2-hydroxyethyl)-methylazanium;ethane
CID 144649038
methyl 3-carbamoyl-4-[4-cyano-2-[2-[(2-methylpropan-2-yl)oxy]ethenyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 123805149
methyl 4-[2-(3-bromopropyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690419
methyl 3-carbamoyl-4-[4-cyano-2-(methanesulfonamidomethyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690334
methyl 4-[2-(2-acetylsulfanylethyl)-4-cyanophenyl]-3-carbamoyl-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 166690310
2-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]ethyl-(2-hydroxyethyl)-dimethylazanium;methyl formate
CID 144648992
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(3,5-dimethylpyridin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 134464352

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate (CID 166690418) is methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is [H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](/C(=C/C=C(/C#N)C=C)OC)N1C(N)=O.
What is the InChIKey of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
The InChIKey is OFABJNBIBCLACN-QLWNRLCBSA-N. The full InChI is InChI=1S/C23H22F3N5O4/c1-5-14(12-27)9-10-17(34-3)19-18(20(32)35-4)13(2)30(21(28)31(19)22(29)33)16-8-6-7-15(11-16)23(24,25)26/h5-11,19,28H,1H2,2-4H3,(H2,29,33)/b14-9+,17-10-,28-21-/t19-/m1/s1.
What are the key properties of methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate?
methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate has a molecular weight of 489.45 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-carbamoyl-4-[(1Z,3E)-4-cyano-1-methoxyhexa-1,3,5-trienyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 166690418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).