ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate

C22H20F3N3O4 — CID 134291177

IUPACethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc(OC)cc2C)nc1=O
InChIInChI=1S/C22H20F3N3O4/c1-4-32-21(30)15-11-28(10-13-8-16(23)19(25)17(24)9-13)22(27-20(15)29)26-18-6-5-14(31-3)7-12(18)2/h5-9,11H,4,10H2,1-3H3,(H,26,27,29)
InChIKeyQXECFUUCULXOSU-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.95
Rot. Bonds7

About ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate

ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate (PubChem CID 134291177) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
PubChem CID134291177
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Nameethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc(OC)cc2C)nc1=O
InChIInChI=1S/C22H20F3N3O4/c1-4-32-21(30)15-11-28(10-13-8-16(23)19(25)17(24)9-13)22(27-20(15)29)26-18-6-5-14(31-3)7-12(18)2/h5-9,11H,4,10H2,1-3H3,(H,26,27,29)
InChIKeyQXECFUUCULXOSU-UHFFFAOYSA-N
XLogP3.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate (CID 134291177) is ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate is CCOC(=O)c1cn(Cc2cc(F)c(F)c(F)c2)c(Nc2ccc(OC)cc2C)nc1=O.
What is the InChIKey of ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
The InChIKey is QXECFUUCULXOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-4-32-21(30)15-11-28(10-13-8-16(23)19(25)17(24)9-13)22(27-20(15)29)26-18-6-5-14(31-3)7-12(18)2/h5-9,11H,4,10H2,1-3H3,(H,26,27,29).
What are the key properties of ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate?
ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate has a molecular weight of 447.41 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methoxy-2-methylanilino)-4-oxo-1-[(3,4,5-trifluorophenyl)methyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 134291177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).