ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H22N2O5 — CID 1108932

IUPACethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccccc1OC
InChIInChI=1S/C21H22N2O5/c1-4-28-20(24)17-18(13-9-11-14(26-2)12-10-13)22-21(25)23-19(17)15-7-5-6-8-16(15)27-3/h5-12,19H,4H2,1-3H3,(H2,22,23,25)/t19-/m0/s1
InChIKeyCIGHPQNKCDYTHX-IBGZPJMESA-N
MW382.42 g/mol
LogP3.03
Rot. Bonds6

About ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1108932) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1108932
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccccc1OC
InChIInChI=1S/C21H22N2O5/c1-4-28-20(24)17-18(13-9-11-14(26-2)12-10-13)22-21(25)23-19(17)15-7-5-6-8-16(15)27-3/h5-12,19H,4H2,1-3H3,(H2,22,23,25)/t19-/m0/s1
InChIKeyCIGHPQNKCDYTHX-IBGZPJMESA-N
XLogP3.03
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(2-hydroxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842622
ethyl 4,6-bis(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2864538
ethyl (4R)-4-(2-methoxyphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 741205
propan-2-yl 6-(4-methoxyphenyl)-2-oxo-4-(2-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842851
methyl 6-(4-methoxyphenyl)-4-(3-methoxy-2-propoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843558
ethyl 4-[4-(4-chlorophenoxy)phenyl]-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845250
ethyl 6-(4-methoxyphenyl)-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110842831
ethyl 4-(5-chloro-2,3-dimethoxyphenyl)-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2907295
ethyl (4S)-4-(2-methoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92666693
ethyl (4R)-6-(benzenesulfonylmethyl)-4-(2-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505907
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
ethyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 675136

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1108932) is ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(c2ccc(OC)cc2)NC(=O)N[C@H]1c1ccccc1OC.
What is the InChIKey of ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CIGHPQNKCDYTHX-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O5/c1-4-28-20(24)17-18(13-9-11-14(26-2)12-10-13)22-21(25)23-19(17)15-7-5-6-8-16(15)27-3/h5-12,19H,4H2,1-3H3,(H2,22,23,25)/t19-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-methoxyphenyl)-6-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1108932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).