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

C24H28N2O5 — CID 110846296

IUPACmethyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)c(OCC)c2)NC(=O)N1
InChIInChI=1S/C24H28N2O5/c1-4-9-18-21(23(27)29-3)22(26-24(28)25-18)17-12-13-19(20(14-17)30-5-2)31-15-16-10-7-6-8-11-16/h6-8,10-14,22H,4-5,9,15H2,1-3H3,(H2,25,26,28)
InChIKeyKXJPMIXZTFMTKK-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.25
Rot. Bonds9

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

methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110846296) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110846296
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Namemethyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCC1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)c(OCC)c2)NC(=O)N1
InChIInChI=1S/C24H28N2O5/c1-4-9-18-21(23(27)29-3)22(26-24(28)25-18)17-12-13-19(20(14-17)30-5-2)31-15-16-10-7-6-8-11-16/h6-8,10-14,22H,4-5,9,15H2,1-3H3,(H2,25,26,28)
InChIKeyKXJPMIXZTFMTKK-UHFFFAOYSA-N
XLogP4.25
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846730
methyl 6-butyl-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847266
ethyl 4-(3-chloro-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846020
methyl 4-(3-bromo-4-ethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845118
ethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121538
ethyl (4S)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7121539
2-methoxyethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39906876
methyl 6-butyl-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846284
ethyl 4-(3-ethoxy-4-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843200
ethyl 6-butyl-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846734
methyl 6-butyl-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844427
ethyl 4-(3,5-dimethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846653

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110846296) is methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCC1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)c(OCC)c2)NC(=O)N1.
What is the InChIKey of methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is KXJPMIXZTFMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5/c1-4-9-18-21(23(27)29-3)22(26-24(28)25-18)17-12-13-19(20(14-17)30-5-2)31-15-16-10-7-6-8-11-16/h6-8,10-14,22H,4-5,9,15H2,1-3H3,(H2,25,26,28).
What are the key properties of methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 424.50 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110846296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).