methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

C22H20F3N3O4 — CID 42660128

IUPACmethyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H20F3N3O4/c1-12-17(20(30)32-3)18(27-21(31)28(12)2)13-6-10-16(11-7-13)26-19(29)14-4-8-15(9-5-14)22(23,24)25/h4-11,18H,1-3H3,(H,26,29)(H,27,31)
InChIKeyLEYZVPMYSYALPG-UHFFFAOYSA-N
MW447.41 g/mol
LogP4.10
Rot. Bonds4

About methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate

methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42660128) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42660128
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Namemethyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H20F3N3O4/c1-12-17(20(30)32-3)18(27-21(31)28(12)2)13-6-10-16(11-7-13)26-19(29)14-4-8-15(9-5-14)22(23,24)25/h4-11,18H,1-3H3,(H,26,29)(H,27,31)
InChIKeyLEYZVPMYSYALPG-UHFFFAOYSA-N
XLogP4.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 5205923
methyl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661579
2-methoxyethyl 6-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4566009
methyl 6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2855527
methyl (6S)-6-(4-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 803222
benzyl (6R)-3,4-dimethyl-2-oxo-6-[4-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 1038416
methyl (6S)-6-(4-ethylphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 41119288
methyl 3-butyl-6-[4-[(4-methoxybenzoyl)amino]phenyl]-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4684223
methyl 6-[4-[(3-bromophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753241
propan-2-yl 4-methyl-2-oxo-3-propyl-6-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42661560
2-methoxyethyl 6-[4-[(3-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3906708
dimethyl 1,2,6-trimethyl-4-[4-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2167221

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 42660128) is methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LEYZVPMYSYALPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O4/c1-12-17(20(30)32-3)18(27-21(31)28(12)2)13-6-10-16(11-7-13)26-19(29)14-4-8-15(9-5-14)22(23,24)25/h4-11,18H,1-3H3,(H,26,29)(H,27,31).
What are the key properties of methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate?
methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 447.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethyl-2-oxo-6-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42660128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).