5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one

C19H23N3O5 — CID 133112085

IUPAC5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)O[C@@H]1CN(C(=O)c2cnc(COc3ccccc3)[nH]c2=O)C[C@H]1O
InChIInChI=1S/C19H23N3O5/c1-12(2)27-16-10-22(9-15(16)23)19(25)14-8-20-17(21-18(14)24)11-26-13-6-4-3-5-7-13/h3-8,12,15-16,23H,9-11H2,1-2H3,(H,20,21,24)/t15-,16-/m1/s1
InChIKeyMJWFMCPLWZHLJC-HZPDHXFCSA-N
MW373.41 g/mol
LogP0.96
Rot. Bonds6

About 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one

5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one (PubChem CID 133112085) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
PubChem CID133112085
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Name5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)O[C@@H]1CN(C(=O)c2cnc(COc3ccccc3)[nH]c2=O)C[C@H]1O
InChIInChI=1S/C19H23N3O5/c1-12(2)27-16-10-22(9-15(16)23)19(25)14-8-20-17(21-18(14)24)11-26-13-6-4-3-5-7-13/h3-8,12,15-16,23H,9-11H2,1-2H3,(H,20,21,24)/t15-,16-/m1/s1
InChIKeyMJWFMCPLWZHLJC-HZPDHXFCSA-N
XLogP0.96
TPSA104.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(Morpholin-4-ylcarbonyl)-2-(phenoxymethyl)pyrimidin-4-ol
CID 72853280
5-[(4,4-Difluoropiperidin-1-yl)carbonyl]-2-(phenoxymethyl)pyrimidin-4-ol
CID 72882793
N-[1-[6-oxo-2-(phenoxymethyl)-1H-pyrimidine-5-carbonyl]pyrrolidin-3-yl]acetamide
CID 72883594
N-[2-(acetylamino)ethyl]-2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide
CID 70716862
2-[(4-fluorophenoxy)methyl]-5-(morpholine-4-carbonyl)-1H-pyrimidin-6-one
CID 70743745
N-Cyclohexyl-N-ethyl-4-hydroxy-2-(phenoxymethyl)pyrimidine-5-carboxamide
CID 72880279
4-hydroxy-N-[(1R*,2S*)-2-(methoxymethyl)cyclopentyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
CID 133132920
N-cyclohexyl-N-ethyl-2-[(4-fluorophenoxy)methyl]-4-hydroxypyrimidine-5-carboxamide
CID 70713198
N-(1,4-dioxan-2-ylmethyl)-2-[(4-fluorophenoxy)methyl]-N-methyl-6-oxo-1H-pyrimidine-5-carboxamide
CID 70715676
2-[(4-fluorophenoxy)methyl]-4-hydroxy-N-[2-(2-oxoimidazolidin-1-yl)ethyl]pyrimidine-5-carboxamide
CID 70718992
2-[(4-fluorophenoxy)methyl]-5-(3-hydroxypiperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 70725459
5-[2-(ethoxymethyl)pyrrolidine-1-carbonyl]-2-[(4-fluorophenoxy)methyl]-1H-pyrimidin-6-one
CID 70729815

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one (CID 133112085) is 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one is CC(C)O[C@@H]1CN(C(=O)c2cnc(COc3ccccc3)[nH]c2=O)C[C@H]1O.
What is the InChIKey of 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is MJWFMCPLWZHLJC-HZPDHXFCSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-12(2)27-16-10-22(9-15(16)23)19(25)14-8-20-17(21-18(14)24)11-26-13-6-4-3-5-7-13/h3-8,12,15-16,23H,9-11H2,1-2H3,(H,20,21,24)/t15-,16-/m1/s1.
What are the key properties of 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one?
5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 373.41 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-hydroxy-4-propan-2-yloxypyrrolidine-1-carbonyl]-2-(phenoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 133112085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).