hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H23BrN2O3 — CID 7102892

IUPAChexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2O3/c1-3-4-5-6-10-24-17(22)15-12(2)20-18(23)21-16(15)13-8-7-9-14(19)11-13/h7-9,11,16H,3-6,10H2,1-2H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyRAGVSTNEBZSSKJ-MRXNPFEDSA-N
MW395.30 g/mol
LogP4.20
Rot. Bonds7

About hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7102892) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namehexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7102892
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Namehexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C18H23BrN2O3/c1-3-4-5-6-10-24-17(22)15-12(2)20-18(23)21-16(15)13-8-7-9-14(19)11-13/h7-9,11,16H,3-6,10H2,1-2H3,(H2,20,21,23)/t16-/m1/s1
InChIKeyRAGVSTNEBZSSKJ-MRXNPFEDSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

hexyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855713
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687
butyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855878
pentyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
benzyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836937
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697
hexyl (4R)-4-(1,3-benzodioxol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7089319
propyl (4S)-6-methyl-4-(3-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488793
pentyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3466442
butyl 6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3091111
propyl (4R)-4-(3-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488798

Frequently Asked Questions

What is the IUPAC name of hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7102892) is hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cccc(Br)c1.
What is the InChIKey of hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RAGVSTNEBZSSKJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-3-4-5-6-10-24-17(22)15-12(2)20-18(23)21-16(15)13-8-7-9-14(19)11-13/h7-9,11,16H,3-6,10H2,1-2H3,(H2,20,21,23)/t16-/m1/s1.
What are the key properties of hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 395.30 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7102892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).