propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C18H24N2O5 — CID 2321983

IUPACpropan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC(C)C)ccc1O
InChIInChI=1S/C18H24N2O5/c1-6-24-14-9-12(7-8-13(14)21)16-15(17(22)25-10(2)3)11(4)20(5)18(23)19-16/h7-10,16,21H,6H2,1-5H3,(H,19,23)/t16-/m0/s1
InChIKeyRFYKZYLTLRWFCY-INIZCTEOSA-N
MW348.40 g/mol
LogP2.71
Rot. Bonds5

About propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2321983) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2321983
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Namepropan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC(C)C)ccc1O
InChIInChI=1S/C18H24N2O5/c1-6-24-14-9-12(7-8-13(14)21)16-15(17(22)25-10(2)3)11(4)20(5)18(23)19-16/h7-10,16,21H,6H2,1-5H3,(H,19,23)/t16-/m0/s1
InChIKeyRFYKZYLTLRWFCY-INIZCTEOSA-N
XLogP2.71
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
propan-2-yl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 993794
3,3-dimethylbutan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855290
methyl 6-(3,4-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2830429
propan-2-yl 3,4-dimethyl-2-oxo-6-[4-(pentanoylamino)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 4264488
4-[6-(3-ethoxy-4-hydroxyphenyl)-5-methoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-3-yl]benzoic acid
CID 24615262
propan-2-yl 4-(3-ethoxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4607677
ethyl 6-(3-methoxy-4-propoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2863468
methyl (6S)-6-(3,4-dimethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 748022
cyclopentyl 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864495
methyl 3-(3,5-dimethylphenyl)-6-(3-ethoxy-4-hydroxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 24615329
cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7108825

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2321983) is propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(=O)OC(C)C)ccc1O.
What is the InChIKey of propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RFYKZYLTLRWFCY-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-6-24-14-9-12(7-8-13(14)21)16-15(17(22)25-10(2)3)11(4)20(5)18(23)19-16/h7-10,16,21H,6H2,1-5H3,(H,19,23)/t16-/m0/s1.
What are the key properties of propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 348.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6S)-6-(3-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2321983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).