2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C27H26N2O5 — CID 2854870

IUPAC2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C27H26N2O5/c1-19-24(26(30)33-17-16-32-22-10-6-3-7-11-22)25(29-27(31)28-19)21-12-14-23(15-13-21)34-18-20-8-4-2-5-9-20/h2-15,25H,16-18H2,1H3,(H2,28,29,31)
InChIKeyHAPUWEPEWAKNMY-UHFFFAOYSA-N
MW458.51 g/mol
LogP4.52
Rot. Bonds9

About 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2854870) has the molecular formula C27H26N2O5 and a molecular weight of 458.51 g/mol. Its IUPAC name is 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2854870
Molecular FormulaC27H26N2O5
Molecular Weight458.51 g/mol
Exact Mass458.18
IUPAC Name2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)NC(=O)N1
InChIInChI=1S/C27H26N2O5/c1-19-24(26(30)33-17-16-32-22-10-6-3-7-11-22)25(29-27(31)28-19)21-12-14-23(15-13-21)34-18-20-8-4-2-5-9-20/h2-15,25H,16-18H2,1H3,(H2,28,29,31)
InChIKeyHAPUWEPEWAKNMY-UHFFFAOYSA-N
XLogP4.52
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2854870) is 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(OCc3ccccc3)cc2)NC(=O)N1.
What is the InChIKey of 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HAPUWEPEWAKNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5/c1-19-24(26(30)33-17-16-32-22-10-6-3-7-11-22)25(29-27(31)28-19)21-12-14-23(15-13-21)34-18-20-8-4-2-5-9-20/h2-15,25H,16-18H2,1H3,(H2,28,29,31).
What are the key properties of 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.51 g/mol, XLogP of 4.52, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 6-methyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2854870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).