ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate

C24H27ClN2O5 — CID 122190865

IUPACethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O5/c1-5-32-23(29)21-15(2)26-24(31-4)27(22(21)17-6-10-18(25)11-7-17)14-20(28)16-8-12-19(30-3)13-9-16/h6-13,22,24,26H,5,14H2,1-4H3
InChIKeyBBWKYWWVUFTLJD-UHFFFAOYSA-N
MW458.94 g/mol
LogP3.94
Rot. Bonds8

About ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 122190865) has the molecular formula C24H27ClN2O5 and a molecular weight of 458.94 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID122190865
Molecular FormulaC24H27ClN2O5
Molecular Weight458.94 g/mol
Exact Mass458.16
IUPAC Nameethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O5/c1-5-32-23(29)21-15(2)26-24(31-4)27(22(21)17-6-10-18(25)11-7-17)14-20(28)16-8-12-19(30-3)13-9-16/h6-13,22,24,26H,5,14H2,1-4H3
InChIKeyBBWKYWWVUFTLJD-UHFFFAOYSA-N
XLogP3.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.94
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate (CID 122190865) is ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BBWKYWWVUFTLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O5/c1-5-32-23(29)21-15(2)26-24(31-4)27(22(21)17-6-10-18(25)11-7-17)14-20(28)16-8-12-19(30-3)13-9-16/h6-13,22,24,26H,5,14H2,1-4H3.
What are the key properties of ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 458.94 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-2-methoxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-6-methyl-2,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 122190865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).