propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27ClN2O5 — CID 110847268

IUPACpropyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C24H27ClN2O5/c1-4-12-31-23(28)21-15(3)26-24(29)27-22(21)17-8-11-19(20(13-17)30-5-2)32-14-16-6-9-18(25)10-7-16/h6-11,13,22H,4-5,12,14H2,1-3H3,(H2,26,27,29)
InChIKeyMXKLBVBFBAYTLY-UHFFFAOYSA-N
MW458.94 g/mol
LogP4.90
Rot. Bonds9

About propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110847268) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID110847268
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Namepropyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1
InChIInChI=1S/C24H27ClN2O5/c1-4-12-31-23(28)21-15(3)26-24(29)27-22(21)17-8-11-19(20(13-17)30-5-2)32-14-16-6-9-18(25)10-7-16/h6-11,13,22H,4-5,12,14H2,1-3H3,(H2,26,27,29)
InChIKeyMXKLBVBFBAYTLY-UHFFFAOYSA-N
XLogP4.90
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Related Compounds

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
propyl 4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847542
2-methoxyethyl (4R)-4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 39906876
propyl 4-(3-methoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845654
propyl 4-(3-ethoxy-4-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844194
benzyl 4-(3,4-diethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843593
propyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131461
methyl 4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4102498
2-methylpropyl 4-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110847238
2-methylpropyl 4-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846286
propyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843950

Frequently Asked Questions

What is the IUPAC name of propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110847268) is propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCOC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccc(Cl)cc2)c(OCC)c1.
What is the InChIKey of propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MXKLBVBFBAYTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-4-12-31-23(28)21-15(3)26-24(29)27-22(21)17-8-11-19(20(13-17)30-5-2)32-14-16-6-9-18(25)10-7-16/h6-11,13,22H,4-5,12,14H2,1-3H3,(H2,26,27,29).
What are the key properties of propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.94 g/mol, XLogP of 4.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110847268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).