[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C18H24N2O4 — CID 781687

IUPAC[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H](C)C(C)(C)C)[C@H](c2ccc(O)cc2)NC(=O)N1
InChIInChI=1S/C18H24N2O4/c1-10-14(16(22)24-11(2)18(3,4)5)15(20-17(23)19-10)12-6-8-13(21)9-7-12/h6-9,11,15,21H,1-5H3,(H2,19,20,23)/t11-,15-/m0/s1
InChIKeyJLBPZSIGHSQLDT-NHYWBVRUSA-N
MW332.40 g/mol
LogP3.00
Rot. Bonds3

About [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 781687) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID781687
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)O[C@@H](C)C(C)(C)C)[C@H](c2ccc(O)cc2)NC(=O)N1
InChIInChI=1S/C18H24N2O4/c1-10-14(16(22)24-11(2)18(3,4)5)15(20-17(23)19-10)12-6-8-13(21)9-7-12/h6-9,11,15,21H,1-5H3,(H2,19,20,23)/t11-,15-/m0/s1
InChIKeyJLBPZSIGHSQLDT-NHYWBVRUSA-N
XLogP3.00
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3,3-dimethylbutan-2-yl 6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3131458
3,3-dimethylbutan-2-yl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855290
[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102893
[(2R)-3,3-dimethylbutan-2-yl] (4S)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7102895
3,3-dimethylbutan-2-yl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855354
[(2R)-3,3-dimethylbutan-2-yl] (4R)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7250752
[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 752625
[(2R)-butan-2-yl] (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 742670
propan-2-yl 4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2829425
propyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 45076162
propan-2-yl (4R)-4-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 692892
propan-2-yl 6-methyl-4-(4-methylsulfanylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3152119

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 781687) is [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)O[C@@H](C)C(C)(C)C)[C@H](c2ccc(O)cc2)NC(=O)N1.
What is the InChIKey of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is JLBPZSIGHSQLDT-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-10-14(16(22)24-11(2)18(3,4)5)15(20-17(23)19-10)12-6-8-13(21)9-7-12/h6-9,11,15,21H,1-5H3,(H2,19,20,23)/t11-,15-/m0/s1.
What are the key properties of [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 332.40 g/mol, XLogP of 3.00, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethylbutan-2-yl] (4S)-4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 781687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).