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

C26H25F6N3O4 — CID 42753522

IUPAC2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1C
InChIInChI=1S/C26H25F6N3O4/c1-13(2)12-39-23(37)20-14(3)35(4)24(38)34-21(20)15-6-5-7-19(10-15)33-22(36)16-8-17(25(27,28)29)11-18(9-16)26(30,31)32/h5-11,13,21H,12H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyRYCNNIUBAJPZDD-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.15
Rot. Bonds6

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

2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753522) has the molecular formula C26H25F6N3O4 and a molecular weight of 557.49 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753522
Molecular FormulaC26H25F6N3O4
Molecular Weight557.49 g/mol
Exact Mass557.17
IUPAC Name2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1C
InChIInChI=1S/C26H25F6N3O4/c1-13(2)12-39-23(37)20-14(3)35(4)24(38)34-21(20)15-6-5-7-19(10-15)33-22(36)16-8-17(25(27,28)29)11-18(9-16)26(30,31)32/h5-11,13,21H,12H2,1-4H3,(H,33,36)(H,34,38)
InChIKeyRYCNNIUBAJPZDD-UHFFFAOYSA-N
XLogP6.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753524
ethyl 3,4-dimethyl-6-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876878
2-methylpropyl 6-(3-acetamidophenyl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 3930427
ethyl 3,4-dimethyl-6-[3-(3-methylbutanoylamino)phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753228
ethyl (6R)-6-[3-[(4-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7361179
2-methylpropyl (6S)-6-[3-[(2,2-diphenylacetyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 93101689
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660114
2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756614
2-methylpropyl 6-[3-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 42763355
ethyl 6-[3-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4006461
propan-2-yl (6S)-6-[3-[(3-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93097971
2-methoxyethyl 6-[4-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4566009

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42753522) is 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2)NC(=O)N1C.
What is the InChIKey of 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RYCNNIUBAJPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F6N3O4/c1-13(2)12-39-23(37)20-14(3)35(4)24(38)34-21(20)15-6-5-7-19(10-15)33-22(36)16-8-17(25(27,28)29)11-18(9-16)26(30,31)32/h5-11,13,21H,12H2,1-4H3,(H,33,36)(H,34,38).
What are the key properties of 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 557.49 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).