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

C25H30N2O4 — CID 110844471

IUPACpropan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3cccc(C)c3)cc2)NC(=O)N1
InChIInChI=1S/C25H30N2O4/c1-5-6-10-21-22(24(28)30-16(2)3)23(27-25(29)26-21)18-11-13-19(14-12-18)31-20-9-7-8-17(4)15-20/h7-9,11-16,23H,5-6,10H2,1-4H3,(H2,26,27,29)
InChIKeyRMNLTMKXOVMSMX-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.54
Rot. Bonds8

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

propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844471) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844471
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namepropan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3cccc(C)c3)cc2)NC(=O)N1
InChIInChI=1S/C25H30N2O4/c1-5-6-10-21-22(24(28)30-16(2)3)23(27-25(29)26-21)18-11-13-19(14-12-18)31-20-9-7-8-17(4)15-20/h7-9,11-16,23H,5-6,10H2,1-4H3,(H2,26,27,29)
InChIKeyRMNLTMKXOVMSMX-UHFFFAOYSA-N
XLogP5.54
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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 6-butyl-4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845628
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-methylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844447
propan-2-yl 4-(4-butoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843091
propan-2-yl 4-[4-(4-tert-butylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846222
ethyl 6-butyl-4-[4-(4-chlorophenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845262
propan-2-yl 4-[4-(2-methylpropoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843138
methyl 4-[4-(3,5-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845023
propan-2-yl 2-oxo-4-[4-(3-phenylpropoxy)phenyl]-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845604
propan-2-yl 6-butyl-4-(3-hydroxy-4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842742
propan-2-yl 6-methyl-2-oxo-4-(4-phenoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3723531

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844471) is propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3cccc(C)c3)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RMNLTMKXOVMSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-6-10-21-22(24(28)30-16(2)3)23(27-25(29)26-21)18-11-13-19(14-12-18)31-20-9-7-8-17(4)15-20/h7-9,11-16,23H,5-6,10H2,1-4H3,(H2,26,27,29).
What are the key properties of propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 6-butyl-4-[4-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.54, 8 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-(3-methylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).