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

C17H21BrN2O3 — CID 3090697

IUPACpentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Br
InChIInChI=1S/C17H21BrN2O3/c1-3-4-7-10-23-16(21)14-11(2)19-17(22)20-15(14)12-8-5-6-9-13(12)18/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H2,19,20,22)
InChIKeyQVROYWLYFKFIGF-UHFFFAOYSA-N
MW381.27 g/mol
LogP3.81
Rot. Bonds6

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

pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 3090697) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID3090697
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Namepentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Br
InChIInChI=1S/C17H21BrN2O3/c1-3-4-7-10-23-16(21)14-11(2)19-17(22)20-15(14)12-8-5-6-9-13(12)18/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H2,19,20,22)
InChIKeyQVROYWLYFKFIGF-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.81
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

3-chloropropyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4302485
hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102814
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
pentyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
benzyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2836942
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687
propyl (4S)-4-(2-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7053037
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
propyl (4R)-4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102810
hexyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102892
hexyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855713
pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102980

Frequently Asked Questions

What is the IUPAC name of pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 3090697) is pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOC(=O)C1=C(C)NC(=O)NC1c1ccccc1Br.
What is the InChIKey of pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QVROYWLYFKFIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-3-4-7-10-23-16(21)14-11(2)19-17(22)20-15(14)12-8-5-6-9-13(12)18/h5-6,8-9,15H,3-4,7,10H2,1-2H3,(H2,19,20,22).
What are the key properties of pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 3090697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).