5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

C16H26N4O4 — CID 72859053

IUPAC5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cnc(C)[nH]c2=O)C[C@@H]1CO
InChIInChI=1S/C16H26N4O4/c1-11-17-6-14(15(22)18-11)16(23)20-8-12(13(9-20)10-21)7-19(2)4-5-24-3/h6,12-13,21H,4-5,7-10H2,1-3H3,(H,17,18,22)/t12-,13-/m1/s1
InChIKeyHUHDMGOXQLEWGL-CHWSQXEVSA-N
MW338.41 g/mol
LogP-0.66
Rot. Bonds7

About 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one

5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 72859053) has the molecular formula C16H26N4O4 and a molecular weight of 338.41 g/mol. Its IUPAC name is 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
PubChem CID72859053
Molecular FormulaC16H26N4O4
Molecular Weight338.41 g/mol
Exact Mass338.20
IUPAC Name5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cnc(C)[nH]c2=O)C[C@@H]1CO
InChIInChI=1S/C16H26N4O4/c1-11-17-6-14(15(22)18-11)16(23)20-8-12(13(9-20)10-21)7-19(2)4-5-24-3/h6,12-13,21H,4-5,7-10H2,1-3H3,(H,17,18,22)/t12-,13-/m1/s1
InChIKeyHUHDMGOXQLEWGL-CHWSQXEVSA-N
XLogP-0.66
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-0.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-Methyl-5-{[3-(propoxymethyl)pyrrolidin-1-yl]carbonyl}pyrimidin-4-ol
CID 72901336
5-{2-[(3R*,4R*)-3-{[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]methyl}-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one
CID 70724570
5-{[(3R*,4R*)-3-(hydroxymethyl)-4-(4-morpholinylmethyl)-1-pyrrolidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 72915301
2-methyl-5-[(3R)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97138691
2-methyl-5-[(3S)-3-(propoxymethyl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97138692
5-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 156605416

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one (CID 72859053) is 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is COCCN(C)C[C@@H]1CN(C(=O)c2cnc(C)[nH]c2=O)C[C@@H]1CO.
What is the InChIKey of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is HUHDMGOXQLEWGL-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H26N4O4/c1-11-17-6-14(15(22)18-11)16(23)20-8-12(13(9-20)10-21)7-19(2)4-5-24-3/h6,12-13,21H,4-5,7-10H2,1-3H3,(H,17,18,22)/t12-,13-/m1/s1.
What are the key properties of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one?
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 338.41 g/mol, XLogP of -0.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 72859053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).