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

C43H56N6O10 — CID 158356940

IUPACtert-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
SMILESCN1CCOCC1c1nc(C(=O)OC(C)(C)C)c(OCc2ccccc2)c(=O)[nH]1.CN1CCOCC1c1nc(C(=O)OC(C)(C)C)c(OCc2ccccc2)c(=O)n1C
InChIInChI=1S/C22H29N3O5.C21H27N3O5/c1-22(2,3)30-21(27)17-18(29-13-15-9-7-6-8-10-15)20(26)25(5)19(23-17)16-14-28-12-11-24(16)4;1-21(2,3)29-20(26)16-17(28-12-14-8-6-5-7-9-14)19(25)23-18(22-16)15-13-27-11-10-24(15)4/h6-10,16H,11-14H2,1-5H3;5-9,15H,10-13H2,1-4H3,(H,22,23,25)
InChIKeyGSZKZSSOTJTEOU-UHFFFAOYSA-N
MW816.95 g/mol
LogP4.62
Rot. Bonds10

About 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

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 (PubChem CID 158356940) has the molecular formula C43H56N6O10 and a molecular weight of 816.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158356940
Molecular FormulaC43H56N6O10
Molecular Weight816.95 g/mol
Exact Mass816.41
IUPAC Nametert-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
SMILESCN1CCOCC1c1nc(C(=O)OC(C)(C)C)c(OCc2ccccc2)c(=O)[nH]1.CN1CCOCC1c1nc(C(=O)OC(C)(C)C)c(OCc2ccccc2)c(=O)n1C
InChIInChI=1S/C22H29N3O5.C21H27N3O5/c1-22(2,3)30-21(27)17-18(29-13-15-9-7-6-8-10-15)20(26)25(5)19(23-17)16-14-28-12-11-24(16)4;1-21(2,3)29-20(26)16-17(28-12-14-8-6-5-7-9-14)19(25)23-18(22-16)15-13-27-11-10-24(15)4/h6-10,16H,11-14H2,1-5H3;5-9,15H,10-13H2,1-4H3,(H,22,23,25)
InChIKeyGSZKZSSOTJTEOU-UHFFFAOYSA-N
XLogP4.62
TPSA176.64 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.95
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137069087
tert-butyl 2-[[1-[(2-methylpropan-2-yl)oxy]piperidin-4-yl]methyl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137150323
methyl 2-cyclopropyl-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 137027779
N-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-2-(4-methylmorpholin-3-yl)-6-oxo-1H-pyrimidine-4-carboxamide
CID 136610821
6-oxo-2-(2-phenylcyclopentyl)-5-phenylmethoxy-1H-pyrimidine-4-carboxylic acid
CID 137053482
N-[(3-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 54677524
ethane;ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]-6-oxo-5-phenylmethoxy-1H-pyrimidine-4-carboxylate
CID 143867231
methyl 5-benzoyloxy-1-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-6-oxopyrimidine-4-carboxylate
CID 23626611
tert-butyl 3-(5-benzoyloxy-4-methoxycarbonyl-1-methyl-6-oxopyrimidin-2-yl)thiomorpholine-4-carboxylate
CID 23625992
N-[(3-chloro-4-fluorophenyl)methyl]-5-hydroxy-1-methyl-2-(4-methylmorpholin-3-yl)-6-oxopyrimidine-4-carboxamide
CID 54677530
tert-butyl (2S,4R)-2-[4-[(4-fluorophenyl)methylcarbamoyl]-5-hydroxy-1-methyl-6-oxopyrimidin-2-yl]-4-phenylmethoxypyrrolidine-1-carboxylate
CID 54677600
tert-butyl 2-oxo-1-[2-(2-phenylmethoxyphenyl)ethyl]pyridine-3-carboxylate
CID 67658914

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCOCC1c1nc(C(=O)OC(C)(C)C)c(OCc2ccccc2)c(=O)[nH]1.CN1CCOCC1c1nc(C(=O)OC(C)(C)C)c(OCc2ccccc2)c(=O)n1C.
What is the InChIKey of 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?
The InChIKey is GSZKZSSOTJTEOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5.C21H27N3O5/c1-22(2,3)30-21(27)17-18(29-13-15-9-7-6-8-10-15)20(26)25(5)19(23-17)16-14-28-12-11-24(16)4;1-21(2,3)29-20(26)16-17(28-12-14-8-6-5-7-9-14)19(25)23-18(22-16)15-13-27-11-10-24(15)4/h6-10,16H,11-14H2,1-5H3;5-9,15H,10-13H2,1-4H3,(H,22,23,25).
What are the key properties of 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?
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 has a molecular weight of 816.95 g/mol, XLogP of 4.62, 10 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158356940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).