ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate

C26H32N2O4 — CID 93158535

IUPACethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cc(C)cc(C)c2C)N(C)C(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C26H32N2O4/c1-8-31-25(29)23-21(14-32-22-13-16(3)11-18(5)19(22)6)28(7)26(30)27-24(23)20-12-15(2)9-10-17(20)4/h9-13,24H,8,14H2,1-7H3,(H,27,30)/t24-/m0/s1
InChIKeyWAAIEOTZFVNUOW-DEOSSOPVSA-N
MW436.55 g/mol
LogP4.82
Rot. Bonds6

About ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93158535) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID93158535
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nameethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cc(C)cc(C)c2C)N(C)C(=O)N[C@H]1c1cc(C)ccc1C
InChIInChI=1S/C26H32N2O4/c1-8-31-25(29)23-21(14-32-22-13-16(3)11-18(5)19(22)6)28(7)26(30)27-24(23)20-12-15(2)9-10-17(20)4/h9-13,24H,8,14H2,1-7H3,(H,27,30)/t24-/m0/s1
InChIKeyWAAIEOTZFVNUOW-DEOSSOPVSA-N
XLogP4.82
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-(3,5-dimethoxyphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 42835363
ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002906
ethyl (6R)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158564
ethyl (6R)-4-(diethylaminomethyl)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138958
ethyl (6R)-3-methyl-2-oxo-6-(3-phenoxyphenyl)-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158249
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002930
ethyl (6R)-4-[[benzyl(methyl)amino]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93138963
ethyl (6R)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-propanoylpiperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 98625962
ethyl 6-(2,5-dimethylphenyl)-3-methyl-4-[[3-methyl-4-(4-methylbenzoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 42822730
ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-4-[[(3R)-3-methyl-4-(propylcarbamoyl)piperazin-1-yl]methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142220
ethyl (6R)-6-(2,5-dimethylphenyl)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142224
ethyl (6R)-4-[[4-(cyclobutanecarbonyl)-1,4-diazepan-1-yl]methyl]-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93142122

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93158535) is ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cc(C)cc(C)c2C)N(C)C(=O)N[C@H]1c1cc(C)ccc1C.
What is the InChIKey of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is WAAIEOTZFVNUOW-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-8-31-25(29)23-21(14-32-22-13-16(3)11-18(5)19(22)6)28(7)26(30)27-24(23)20-12-15(2)9-10-17(20)4/h9-13,24H,8,14H2,1-7H3,(H,27,30)/t24-/m0/s1.
What are the key properties of ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2,5-dimethylphenyl)-3-methyl-2-oxo-4-[(2,3,5-trimethylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93158535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).