tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

C27H30N2O4 — CID 137069087

IUPACtert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C2CCCC2c2ccccc2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C27H30N2O4/c1-27(2,3)33-26(31)22-23(32-17-18-11-6-4-7-12-18)25(30)29-24(28-22)21-16-10-15-20(21)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3,(H,28,29,30)
InChIKeyCAFWPVXFYGUEMU-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.36
Rot. Bonds6

About tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate

tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (PubChem CID 137069087) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
PubChem CID137069087
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Nametert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
SMILESCC(C)(C)OC(=O)c1nc(C2CCCC2c2ccccc2)[nH]c(=O)c1OCc1ccccc1
InChIInChI=1S/C27H30N2O4/c1-27(2,3)33-26(31)22-23(32-17-18-11-6-4-7-12-18)25(30)29-24(28-22)21-16-10-15-20(21)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3,(H,28,29,30)
InChIKeyCAFWPVXFYGUEMU-UHFFFAOYSA-N
XLogP5.36
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 137053482
methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137150323
tert-butyl 1-methyl-2-(4-methylmorpholin-3-yl)-6-oxo-5-phenylmethoxypyrimidine-4-carboxylate;tert-butyl 2-(4-methylmorpholin-3-yl)-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 158356940
ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 143867231
methyl 5-hydroxy-2-[(2S)-5-methyl-1-phenylmethoxycarbonylpyrrolidin-2-yl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 135796723
tert-butyl 3-ethyl-5-methyl-4-phenylmethoxybenzoate
CID 66932009
tert-butyl 2-[[1-(2,3-dihydro-1H-indol-5-yl)piperidin-4-yl]methyl]-6-methyl-5-phenylmethoxypyrimidine-4-carboxylate
CID 58257724
6-oxo-2-[(1-phenylcyclopentyl)methyl]-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 136509186
tert-butyl 5-butoxy-2-[[1-[3-(fluoromethyl)phenyl]cyclopentyl]methyl]-6-oxo-1H-pyrimidine-4-carboxylate
CID 136509415
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
1-[(2-methylpropan-2-yl)oxycarbonyl]isoquinoline-3-carboxylic acid
CID 53302301

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The IUPAC name of tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate (CID 137069087) is tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The canonical SMILES for tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is CC(C)(C)OC(=O)c1nc(C2CCCC2c2ccccc2)[nH]c(=O)c1OCc1ccccc1.
What is the InChIKey of tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
The InChIKey is CAFWPVXFYGUEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-27(2,3)33-26(31)22-23(32-17-18-11-6-4-7-12-18)25(30)29-24(28-22)21-16-10-15-20(21)19-13-8-5-9-14-19/h4-9,11-14,20-21H,10,15-17H2,1-3H3,(H,28,29,30).
What are the key properties of tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate?
tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate has a molecular weight of 446.55 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate is sourced from PubChem (CID 137069087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).