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

C25H30N2O4 — CID 110844953

IUPACpropan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccc(C)c(C)c3)cc2)NC(=O)N1
InChIInChI=1S/C25H30N2O4/c1-6-7-21-22(24(28)30-15(2)3)23(27-25(29)26-21)18-9-12-19(13-10-18)31-20-11-8-16(4)17(5)14-20/h8-15,23H,6-7H2,1-5H3,(H2,26,27,29)
InChIKeyKBAOKAASICWSTQ-UHFFFAOYSA-N
MW422.53 g/mol
LogP5.46
Rot. Bonds7

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

propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844953) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110844953
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Namepropan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccc(C)c(C)c3)cc2)NC(=O)N1
InChIInChI=1S/C25H30N2O4/c1-6-7-21-22(24(28)30-15(2)3)23(27-25(29)26-21)18-9-12-19(13-10-18)31-20-11-8-16(4)17(5)14-20/h8-15,23H,6-7H2,1-5H3,(H2,26,27,29)
InChIKeyKBAOKAASICWSTQ-UHFFFAOYSA-N
XLogP5.46
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844953) is propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC(C)C)C(c2ccc(Oc3ccc(C)c(C)c3)cc2)NC(=O)N1.
What is the InChIKey of propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KBAOKAASICWSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-6-7-21-22(24(28)30-15(2)3)23(27-25(29)26-21)18-9-12-19(13-10-18)31-20-11-8-16(4)17(5)14-20/h8-15,23H,6-7H2,1-5H3,(H2,26,27,29).
What are the key properties of propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[4-(3,4-dimethylphenoxy)phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).