tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate

C22H32N2O4 — CID 58057526

IUPACtert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CC1=NC(C)(c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O4/c1-20(2,3)27-18(25)15-17-23-22(7,16-11-9-8-10-12-16)13-14-24(17)19(26)28-21(4,5)6/h8-12H,13-15H2,1-7H3
InChIKeyVWQDJFXOJABUBL-UHFFFAOYSA-N
MW388.51 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate

tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate (PubChem CID 58057526) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate
PubChem CID58057526
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Nametert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate
SMILESCC(C)(C)OC(=O)CC1=NC(C)(c2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H32N2O4/c1-20(2,3)27-18(25)15-17-23-22(7,16-11-9-8-10-12-16)13-14-24(17)19(26)28-21(4,5)6/h8-12H,13-15H2,1-7H3
InChIKeyVWQDJFXOJABUBL-UHFFFAOYSA-N
XLogP4.67
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2R)-2-methyl-2-phenylpiperidine-1-carboxylate
CID 102345334
1-O-tert-butyl 4-O-methyl 2-oxo-4-phenylpiperidine-1,4-dicarboxylate
CID 58783948
tert-butyl 2-methyl-2-phenylazepane-1-carboxylate
CID 135033621
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
2-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroquinolin-4-yl]acetic acid
CID 82372106
tert-butyl 4-phenyl-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxylate
CID 22741767
tert-butyl 4-phenyl-4-(piperidine-1-carbonyl)piperidine-1-carboxylate
CID 67422951
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 2-[4-(1-methylcyclopropyl)phenyl]acetate
CID 118560274
tert-butyl 2,2-difluoro-3-(fluoromethyl)-3-phenylpiperidine-1-carboxylate
CID 135390683

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate (CID 58057526) is tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate is CC(C)(C)OC(=O)CC1=NC(C)(c2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate?
The InChIKey is VWQDJFXOJABUBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-20(2,3)27-18(25)15-17-23-22(7,16-11-9-8-10-12-16)13-14-24(17)19(26)28-21(4,5)6/h8-12H,13-15H2,1-7H3.
What are the key properties of tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate?
tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-phenyl-4,5-dihydropyrimidine-3-carboxylate is sourced from PubChem (CID 58057526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).