tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate

C25H30N2O5 — CID 137393717

IUPACtert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
SMILESCC1=C(c2ccc(OCc3ccccc3)cc2C)N(C)C(O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H30N2O5/c1-16-14-19(31-15-18-10-8-7-9-11-18)12-13-20(16)21-17(2)22(28)27(23(29)26(21)6)24(30)32-25(3,4)5/h7-14,23,29H,15H2,1-6H3
InChIKeyPBACTEJVRDJCKX-UHFFFAOYSA-N
MW438.52 g/mol
LogP4.29
Rot. Bonds4

About tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate

tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate (PubChem CID 137393717) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
PubChem CID137393717
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Nametert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate
SMILESCC1=C(c2ccc(OCc3ccccc3)cc2C)N(C)C(O)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C25H30N2O5/c1-16-14-19(31-15-18-10-8-7-9-11-18)12-13-20(16)21-17(2)22(28)27(23(29)26(21)6)24(30)32-25(3,4)5/h7-14,23,29H,15H2,1-6H3
InChIKeyPBACTEJVRDJCKX-UHFFFAOYSA-N
XLogP4.29
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 2-(2-methyl-4-phenylmethoxyphenyl)acetate
CID 70856270
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tert-butyl 3-[2,4-bis(phenylmethoxy)phenyl]azetidine-1-carboxylate
CID 67423451
1-O-tert-butyl 2-O-methyl 3-(benzhydrylideneamino)-5-phenylmethoxy-2,3-dihydroindole-1,2-dicarboxylate
CID 166446080
1-O-tert-butyl 4-O-ethyl (2S)-3-hydroxy-5-oxo-2-[(4-phenylmethoxyphenyl)methyl]-2H-pyrrole-1,4-dicarboxylate
CID 54735971
tert-butyl 8-methyl-2,2-dioxo-6-phenylmethoxy-4H-1,2λ6,3-benzoxathiazine-3-carboxylate
CID 166172901
tert-butyl 6-phenylmethoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 139321101
3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-2,6-dioxopyrimidine-1-carboxylic acid
CID 154948715
tert-butyl (2S)-3-[(4-acetyloxyphenyl)methoxy]-2-benzyl-5-oxo-2H-pyrrole-1-carboxylate
CID 137492075
tert-butyl 3-(3-phenylmethoxyphenyl)azetidine-1-carboxylate
CID 71463776
tert-butyl 3-(cyanomethyl)-6-phenylmethoxyindole-1-carboxylate
CID 66640267

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate?
The IUPAC name of tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate (CID 137393717) is tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate is CC1=C(c2ccc(OCc3ccccc3)cc2C)N(C)C(O)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate?
The InChIKey is PBACTEJVRDJCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-16-14-19(31-15-18-10-8-7-9-11-18)12-13-20(16)21-17(2)22(28)27(23(29)26(21)6)24(30)32-25(3,4)5/h7-14,23,29H,15H2,1-6H3.
What are the key properties of tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate?
tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate has a molecular weight of 438.52 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)-6-oxo-2H-pyrimidine-1-carboxylate is sourced from PubChem (CID 137393717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).