(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

C13H20N4O3 — CID 164629679

IUPAC(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCOC[C@]1(C(=O)O)CCN(c2ccnc(N(C)C)n2)C1
InChIInChI=1S/C13H20N4O3/c1-16(2)12-14-6-4-10(15-12)17-7-5-13(8-17,9-20-3)11(18)19/h4,6H,5,7-9H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyCCRNXOSTYCCLSL-ZDUSSCGKSA-N
MW280.33 g/mol
LogP0.47
Rot. Bonds5

About (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid

(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (PubChem CID 164629679) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
PubChem CID164629679
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid
SMILESCOC[C@]1(C(=O)O)CCN(c2ccnc(N(C)C)n2)C1
InChIInChI=1S/C13H20N4O3/c1-16(2)12-14-6-4-10(15-12)17-7-5-13(8-17,9-20-3)11(18)19/h4,6H,5,7-9H2,1-3H3,(H,18,19)/t13-/m0/s1
InChIKeyCCRNXOSTYCCLSL-ZDUSSCGKSA-N
XLogP0.47
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-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)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid (CID 164629679) is (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is COC[C@]1(C(=O)O)CCN(c2ccnc(N(C)C)n2)C1.
What is the InChIKey of (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CCRNXOSTYCCLSL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N4O3/c1-16(2)12-14-6-4-10(15-12)17-7-5-13(8-17,9-20-3)11(18)19/h4,6H,5,7-9H2,1-3H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid?
(3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.33 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(dimethylamino)pyrimidin-4-yl]-3-(methoxymethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164629679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).