5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

C13H20N4O3 — CID 72918964

IUPAC5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCCC[C@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C13H20N4O3/c1-2-3-8-6-17(7-10(8)14)11(18)4-9-5-15-13(20)16-12(9)19/h5,8,10H,2-4,6-7,14H2,1H3,(H2,15,16,19,20)/t8-,10-/m0/s1
InChIKeyOTTHYIAAWBZKSS-WPRPVWTQSA-N
MW280.33 g/mol
LogP-0.81
Rot. Bonds4

About 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione

5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (PubChem CID 72918964) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
PubChem CID72918964
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione
SMILESCCC[C@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@@H]1N
InChIInChI=1S/C13H20N4O3/c1-2-3-8-6-17(7-10(8)14)11(18)4-9-5-15-13(20)16-12(9)19/h5,8,10H,2-4,6-7,14H2,1H3,(H2,15,16,19,20)/t8-,10-/m0/s1
InChIKeyOTTHYIAAWBZKSS-WPRPVWTQSA-N
XLogP-0.81
TPSA112.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione (CID 72918964) is 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is CCC[C@H]1CN(C(=O)Cc2c[nH]c(=O)[nH]c2=O)C[C@@H]1N.
What is the InChIKey of 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
The InChIKey is OTTHYIAAWBZKSS-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-2-3-8-6-17(7-10(8)14)11(18)4-9-5-15-13(20)16-12(9)19/h5,8,10H,2-4,6-7,14H2,1H3,(H2,15,16,19,20)/t8-,10-/m0/s1.
What are the key properties of 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione?
5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione has a molecular weight of 280.33 g/mol, XLogP of -0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-oxoethyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 72918964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).