ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate

C25H29N3O5 — CID 2960655

IUPACethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C25H29N3O5/c1-6-32-24(30)17(5)33-20-10-8-7-9-19(20)22-21(16(4)26-25(31)28-22)23(29)27-18-12-11-14(2)15(3)13-18/h7-13,17,22H,6H2,1-5H3,(H,27,29)(H2,26,28,31)
InChIKeyWSTFXSAIFZIREN-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.90
Rot. Bonds7

About ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate

ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate (PubChem CID 2960655) has the molecular formula C25H29N3O5 and a molecular weight of 451.52 g/mol. Its IUPAC name is ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate
PubChem CID2960655
Molecular FormulaC25H29N3O5
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Nameethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C25H29N3O5/c1-6-32-24(30)17(5)33-20-10-8-7-9-19(20)22-21(16(4)26-25(31)28-22)23(29)27-18-12-11-14(2)15(3)13-18/h7-13,17,22H,6H2,1-5H3,(H,27,29)(H2,26,28,31)
InChIKeyWSTFXSAIFZIREN-UHFFFAOYSA-N
XLogP3.90
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate (CID 2960655) is ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate is CCOC(=O)C(C)Oc1ccccc1C1NC(=O)NC(C)=C1C(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?
The InChIKey is WSTFXSAIFZIREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5/c1-6-32-24(30)17(5)33-20-10-8-7-9-19(20)22-21(16(4)26-25(31)28-22)23(29)27-18-12-11-14(2)15(3)13-18/h7-13,17,22H,6H2,1-5H3,(H,27,29)(H2,26,28,31).
What are the key properties of ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate?
ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate has a molecular weight of 451.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[5-[(3,4-dimethylphenyl)carbamoyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]propanoate is sourced from PubChem (CID 2960655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).