5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione

C16H26N4O5 — CID 70783049

IUPAC5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cn(C)c(=O)[nH]c2=O)C[C@@H]1CO
InChIInChI=1S/C16H26N4O5/c1-18(4-5-25-3)6-11-7-20(8-12(11)10-21)15(23)13-9-19(2)16(24)17-14(13)22/h9,11-12,21H,4-8,10H2,1-3H3,(H,17,22,24)/t11-,12-/m1/s1
InChIKeyHAMQKNGGODDZFA-VXGBXAGGSA-N
MW354.41 g/mol
LogP-1.67
Rot. Bonds7

About 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione

5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione (PubChem CID 70783049) has the molecular formula C16H26N4O5 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
PubChem CID70783049
Molecular FormulaC16H26N4O5
Molecular Weight354.41 g/mol
Exact Mass354.19
IUPAC Name5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione
SMILESCOCCN(C)C[C@@H]1CN(C(=O)c2cn(C)c(=O)[nH]c2=O)C[C@@H]1CO
InChIInChI=1S/C16H26N4O5/c1-18(4-5-25-3)6-11-7-20(8-12(11)10-21)15(23)13-9-19(2)16(24)17-14(13)22/h9,11-12,21H,4-8,10H2,1-3H3,(H,17,22,24)/t11-,12-/m1/s1
InChIKeyHAMQKNGGODDZFA-VXGBXAGGSA-N
XLogP-1.67
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 5-1.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione (CID 70783049) is 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione is COCCN(C)C[C@@H]1CN(C(=O)c2cn(C)c(=O)[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]-1-methylpyrimidine-2,4-dione?
The InChIKey is HAMQKNGGODDZFA-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H26N4O5/c1-18(4-5-25-3)6-11-7-20(8-12(11)10-21)15(23)13-9-19(2)16(24)17-14(13)22/h9,11-12,21H,4-8,10H2,1-3H3,(H,17,22,24)/t11-,12-/m1/s1.
What are the key properties of 5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione?
5-[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidine-1-carbonyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 354.41 g/mol, XLogP of -1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 70783049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).