ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C29H30N2O5 — CID 110845617

IUPACethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C29H30N2O5/c1-5-35-28(32)25-26(20-8-12-23(34-4)13-9-20)30-29(33)31-27(25)21-10-14-24(15-11-21)36-17-22-16-18(2)6-7-19(22)3/h6-16,27H,5,17H2,1-4H3,(H2,30,31,33)
InChIKeyZXNGSULONJGNCS-UHFFFAOYSA-N
MW486.57 g/mol
LogP5.22
Rot. Bonds8

About ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110845617) has the molecular formula C29H30N2O5 and a molecular weight of 486.57 g/mol. Its IUPAC name is ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110845617
Molecular FormulaC29H30N2O5
Molecular Weight486.57 g/mol
Exact Mass486.22
IUPAC Nameethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(OCc2cc(C)ccc2C)cc1
InChIInChI=1S/C29H30N2O5/c1-5-35-28(32)25-26(20-8-12-23(34-4)13-9-20)30-29(33)31-27(25)21-10-14-24(15-11-21)36-17-22-16-18(2)6-7-19(22)3/h6-16,27H,5,17H2,1-4H3,(H2,30,31,33)
InChIKeyZXNGSULONJGNCS-UHFFFAOYSA-N
XLogP5.22
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.57
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845609
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842831
ethyl 4-[4-[(4-methylphenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845036
ethyl 4-[4-(4-chlorophenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845250
ethyl 6-(4-methoxyphenyl)-4-(4-methyl-3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842873
ethyl 4-(3,5-dichloro-4-ethoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844613
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propan-2-ylsulfanylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843242
ethyl 6-(4-methoxyphenyl)-4-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844040
ethyl 4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846955
ethyl (4S)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126375539
ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126375541

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110845617) is ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)NC1c1ccc(OCc2cc(C)ccc2C)cc1.
What is the InChIKey of ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZXNGSULONJGNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5/c1-5-35-28(32)25-26(20-8-12-23(34-4)13-9-20)30-29(33)31-27(25)21-10-14-24(15-11-21)36-17-22-16-18(2)6-7-19(22)3/h6-16,27H,5,17H2,1-4H3,(H2,30,31,33).
What are the key properties of ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 486.57 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,5-dimethylphenyl)methoxy]phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110845617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).