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

C17H20Cl2N2O3 — CID 7102980

IUPACpentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2O3/c1-3-4-5-8-24-16(22)14-10(2)20-17(23)21-15(14)12-7-6-11(18)9-13(12)19/h6-7,9,15H,3-5,8H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyZDAYEKXNQQAQSJ-HNNXBMFYSA-N
MW371.26 g/mol
LogP4.35
Rot. Bonds6

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

pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7102980) has the molecular formula C17H20Cl2N2O3 and a molecular weight of 371.26 g/mol. Its IUPAC name is pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7102980
Molecular FormulaC17H20Cl2N2O3
Molecular Weight371.26 g/mol
Exact Mass370.09
IUPAC Namepentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C17H20Cl2N2O3/c1-3-4-5-8-24-16(22)14-10(2)20-17(23)21-15(14)12-7-6-11(18)9-13(12)19/h6-7,9,15H,3-5,8H2,1-2H3,(H2,20,21,23)/t15-/m0/s1
InChIKeyZDAYEKXNQQAQSJ-HNNXBMFYSA-N
XLogP4.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.26
LogP ≤ 54.35
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

ethyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2817097
butyl 4-(3,5-dichloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847048
but-2-enyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855705
pentyl 4-(2-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3090697
hexyl (4S)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102814
propan-2-yl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131446
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999
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-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
cyclooctyl 4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3122667

Frequently Asked Questions

What is the IUPAC name of pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7102980) is pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZDAYEKXNQQAQSJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20Cl2N2O3/c1-3-4-5-8-24-16(22)14-10(2)20-17(23)21-15(14)12-7-6-11(18)9-13(12)19/h6-7,9,15H,3-5,8H2,1-2H3,(H2,20,21,23)/t15-/m0/s1.
What are the key properties of pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 371.26 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl (4R)-4-(2,4-dichlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7102980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).