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

C34H44F3N6O5+ — CID 144649038

IUPACbuta-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
SMILESC=CC=C.CC.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2C[N+](C)(CCO)CCO)N1C(N)=O
InChIInChI=1S/C28H31F3N6O5.C4H6.C2H6/c1-17-23(25(40)42-3)24(22-8-7-18(15-32)13-19(22)16-37(2,9-11-38)10-12-39)36(27(34)41)26(33)35(17)21-6-4-5-20(14-21)28(29,30)31;1-3-4-2;1-2/h4-8,13-14,24,33,38-39H,9-12,16H2,1-3H3,(H-,34,41);3-4H,1-2H2;1-2H3/p+1/b33-26-;;/t24-;;/m1../s1
InChIKeyOODGUSZGBYRWNN-CECBSZFNSA-O
MW673.76 g/mol
LogP5.22
Rot. Bonds10

About 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

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 (PubChem CID 144649038) has the molecular formula C34H44F3N6O5+ and a molecular weight of 673.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebuta-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
PubChem CID144649038
Molecular FormulaC34H44F3N6O5+
Molecular Weight673.76 g/mol
Exact Mass673.33
IUPAC Namebuta-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
SMILESC=CC=C.CC.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2C[N+](C)(CCO)CCO)N1C(N)=O
InChIInChI=1S/C28H31F3N6O5.C4H6.C2H6/c1-17-23(25(40)42-3)24(22-8-7-18(15-32)13-19(22)16-37(2,9-11-38)10-12-39)36(27(34)41)26(33)35(17)21-6-4-5-20(14-21)28(29,30)31;1-3-4-2;1-2/h4-8,13-14,24,33,38-39H,9-12,16H2,1-3H3,(H-,34,41);3-4H,1-2H2;1-2H3/p+1/b33-26-;;/t24-;;/m1../s1
InChIKeyOODGUSZGBYRWNN-CECBSZFNSA-O
XLogP5.22
TPSA163.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.76
LogP ≤ 55.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

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 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
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
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 162612201
3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl-[2-(dimethylamino)-2-oxoethyl]-dimethylazanium;methyl formate
CID 144648897
2-methylbutane;methyl 3-carbamoyl-4-[4-cyano-2-(3-sulfanylpropyl)phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate;propane
CID 144974664
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
3-bicyclo[4.2.1]non-3-enyl-[3-[2-[(4R)-3-carbamoyl-2-imino-5-methoxycarbonyl-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidin-4-yl]-5-cyanophenyl]propyl]-dimethylazanium
CID 144648855
methyl (4R)-3-carbamoyl-4-[4-cyano-2-[4-(4-methylmorpholin-4-ium-4-yl)butyl]phenyl]-2-imino-6-methyl-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylate
CID 144648887
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC=C.CC.[H]/N=C1/N(c2cccc(C(F)(F)F)c2)C(C)=C(C(=O)OC)[C@@H](c2ccc(C#N)cc2C[N+](C)(CCO)CCO)N1C(N)=O.
What is the InChIKey of 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?
The InChIKey is OODGUSZGBYRWNN-CECBSZFNSA-O. The full InChI is InChI=1S/C28H31F3N6O5.C4H6.C2H6/c1-17-23(25(40)42-3)24(22-8-7-18(15-32)13-19(22)16-37(2,9-11-38)10-12-39)36(27(34)41)26(33)35(17)21-6-4-5-20(14-21)28(29,30)31;1-3-4-2;1-2/h4-8,13-14,24,33,38-39H,9-12,16H2,1-3H3,(H-,34,41);3-4H,1-2H2;1-2H3/p+1/b33-26-;;/t24-;;/m1../s1.
What are the key properties of 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?
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 has a molecular weight of 673.76 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144649038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).