(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid

C13H20N4O3 — CID 72872612

IUPAC(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2cc(OC)nc(N)n2)C[C@H]1C(=O)O
InChIInChI=1S/C13H20N4O3/c1-3-4-8-6-17(7-9(8)12(18)19)10-5-11(20-2)16-13(14)15-10/h5,8-9H,3-4,6-7H2,1-2H3,(H,18,19)(H2,14,15,16)/t8-,9-/m1/s1
InChIKeyNCXBWGQEMZYPAF-RKDXNWHRSA-N
MW280.33 g/mol
LogP1.00
Rot. Bonds5

About (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72872612) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72872612
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2cc(OC)nc(N)n2)C[C@H]1C(=O)O
InChIInChI=1S/C13H20N4O3/c1-3-4-8-6-17(7-9(8)12(18)19)10-5-11(20-2)16-13(14)15-10/h5,8-9H,3-4,6-7H2,1-2H3,(H,18,19)(H2,14,15,16)/t8-,9-/m1/s1
InChIKeyNCXBWGQEMZYPAF-RKDXNWHRSA-N
XLogP1.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid (CID 72872612) is (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(c2cc(OC)nc(N)n2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is NCXBWGQEMZYPAF-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-3-4-8-6-17(7-9(8)12(18)19)10-5-11(20-2)16-13(14)15-10/h5,8-9H,3-4,6-7H2,1-2H3,(H,18,19)(H2,14,15,16)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-amino-6-methoxypyrimidin-4-yl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72872612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).