propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H34N2O4 — CID 110845628

IUPACpropan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2ccc(OCc3cc(C)ccc3C)cc2)NC(=O)N1
InChIInChI=1S/C27H34N2O4/c1-6-7-8-23-24(26(30)33-17(2)3)25(29-27(31)28-23)20-11-13-22(14-12-20)32-16-21-15-18(4)9-10-19(21)5/h9-15,17,25H,6-8,16H2,1-5H3,(H2,28,29,31)
InChIKeyVOZJKZJYXZYSRU-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.63
Rot. Bonds9

About propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845628) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845628
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Namepropan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2ccc(OCc3cc(C)ccc3C)cc2)NC(=O)N1
InChIInChI=1S/C27H34N2O4/c1-6-7-8-23-24(26(30)33-17(2)3)25(29-27(31)28-23)20-11-13-22(14-12-20)32-16-21-15-18(4)9-10-19(21)5/h9-15,17,25H,6-8,16H2,1-5H3,(H2,28,29,31)
InChIKeyVOZJKZJYXZYSRU-UHFFFAOYSA-N
XLogP5.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844471
propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091
propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844953
propan-2-yl 4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847084
propan-2-yl 4-(4-benzoyloxyphenyl)-6-butyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844858
propan-2-yl 4-[4-(2-methylpropoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843138
ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845609
propan-2-yl 4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847064
propan-2-yl 6-butyl-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846282
propan-2-yl 6-butyl-4-[2-[(2-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844882
propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845604
propan-2-yl 4-[4-(2-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844447

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845628) is propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2ccc(OCc3cc(C)ccc3C)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VOZJKZJYXZYSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-7-8-23-24(26(30)33-17(2)3)25(29-27(31)28-23)20-11-13-22(14-12-20)32-16-21-15-18(4)9-10-19(21)5/h9-15,17,25H,6-8,16H2,1-5H3,(H2,28,29,31).
What are the key properties of propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 5.63, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).