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

C24H26BrN3O4 — CID 42753524

IUPAC2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccccc3Br)c2)NC(=O)N1C
InChIInChI=1S/C24H26BrN3O4/c1-14(2)13-32-23(30)20-15(3)28(4)24(31)27-21(20)16-8-7-9-17(12-16)26-22(29)18-10-5-6-11-19(18)25/h5-12,14,21H,13H2,1-4H3,(H,26,29)(H,27,31)
InChIKeyKYUAYQLYXXXZIZ-UHFFFAOYSA-N
MW500.39 g/mol
LogP4.87
Rot. Bonds6

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

2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 42753524) has the molecular formula C24H26BrN3O4 and a molecular weight of 500.39 g/mol. Its IUPAC name is 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID42753524
Molecular FormulaC24H26BrN3O4
Molecular Weight500.39 g/mol
Exact Mass499.11
IUPAC Name2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccccc3Br)c2)NC(=O)N1C
InChIInChI=1S/C24H26BrN3O4/c1-14(2)13-32-23(30)20-15(3)28(4)24(31)27-21(20)16-8-7-9-17(12-16)26-22(29)18-10-5-6-11-19(18)25/h5-12,14,21H,13H2,1-4H3,(H,26,29)(H,27,31)
InChIKeyKYUAYQLYXXXZIZ-UHFFFAOYSA-N
XLogP4.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.39
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-methylpropyl 6-[3-[[3,5-bis(trifluoromethyl)benzoyl]amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42753522
ethyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42750783
2-methylpropyl 6-[3-[(2-fluorobenzoyl)amino]phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 42756614
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-(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
2-methylpropyl 6-[4-[(2-bromobenzoyl)amino]phenyl]-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4297456
2-methylpropyl 6-[4-[(3-chlorophenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42660114
ethyl 3,4-dimethyl-6-[3-[(4-methylbenzoyl)amino]phenyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876878
2-methylpropyl 6-[3-[(2,6-dimethylphenyl)carbamoylamino]phenyl]-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 4027356
ethyl (6R)-6-[3-[(4-methoxybenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7361179
2-methylpropyl 6-[3-(ethylcarbamoylamino)phenyl]-4-methyl-2-oxo-3-propyl-1,6-dihydropyrimidine-5-carboxylate
CID 5227089

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 42753524) is 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2cccc(NC(=O)c3ccccc3Br)c2)NC(=O)N1C.
What is the InChIKey of 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is KYUAYQLYXXXZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN3O4/c1-14(2)13-32-23(30)20-15(3)28(4)24(31)27-21(20)16-8-7-9-17(12-16)26-22(29)18-10-5-6-11-19(18)25/h5-12,14,21H,13H2,1-4H3,(H,26,29)(H,27,31).
What are the key properties of 2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methylpropyl 6-[3-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 500.39 g/mol, XLogP of 4.87, 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-[(2-bromobenzoyl)amino]phenyl]-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 42753524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).