(3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid

C14H22N4O3 — CID 72846552

IUPAC(3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2cc(NCCO)ncn2)C[C@H]1C(=O)O
InChIInChI=1S/C14H22N4O3/c1-2-3-10-7-18(8-11(10)14(20)21)13-6-12(15-4-5-19)16-9-17-13/h6,9-11,19H,2-5,7-8H2,1H3,(H,20,21)(H,15,16,17)/t10-,11-/m1/s1
InChIKeyLARJDZPIMFNZJE-GHMZBOCLSA-N
MW294.36 g/mol
LogP0.82
Rot. Bonds7

About (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72846552) has the molecular formula C14H22N4O3 and a molecular weight of 294.36 g/mol. Its IUPAC name is (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72846552
Molecular FormulaC14H22N4O3
Molecular Weight294.36 g/mol
Exact Mass294.17
IUPAC Name(3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2cc(NCCO)ncn2)C[C@H]1C(=O)O
InChIInChI=1S/C14H22N4O3/c1-2-3-10-7-18(8-11(10)14(20)21)13-6-12(15-4-5-19)16-9-17-13/h6,9-11,19H,2-5,7-8H2,1H3,(H,20,21)(H,15,16,17)/t10-,11-/m1/s1
InChIKeyLARJDZPIMFNZJE-GHMZBOCLSA-N
XLogP0.82
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid (CID 72846552) is (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(c2cc(NCCO)ncn2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is LARJDZPIMFNZJE-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H22N4O3/c1-2-3-10-7-18(8-11(10)14(20)21)13-6-12(15-4-5-19)16-9-17-13/h6,9-11,19H,2-5,7-8H2,1H3,(H,20,21)(H,15,16,17)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 294.36 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72846552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).