(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

C18H22N4O2 — CID 133114327

IUPAC(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCCCc1nc(C)cc(N2C[C@H](C(=O)O)[C@@H](c3ccncc3)C2)n1
InChIInChI=1S/C18H22N4O2/c1-3-4-16-20-12(2)9-17(21-16)22-10-14(15(11-22)18(23)24)13-5-7-19-8-6-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyBMPGFNJHLYPEHN-CABCVRRESA-N
MW326.40 g/mol
LogP2.44
Rot. Bonds5

About (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid

(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (PubChem CID 133114327) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
PubChem CID133114327
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
SMILESCCCc1nc(C)cc(N2C[C@H](C(=O)O)[C@@H](c3ccncc3)C2)n1
InChIInChI=1S/C18H22N4O2/c1-3-4-16-20-12(2)9-17(21-16)22-10-14(15(11-22)18(23)24)13-5-7-19-8-6-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1
InChIKeyBMPGFNJHLYPEHN-CABCVRRESA-N
XLogP2.44
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

4-methyl-6-[(3R)-3-methylpiperidin-1-yl]-2-propylpyrimidine
CID 40640900
[1-(2-butyl-6-methylpyrimidin-4-yl)piperidin-4-yl]carbamic acid
CID 68579922
(3S,4R)-1-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 72850310
(3R,4S)-1-(8-methoxy-4-methylquinolin-2-yl)-4-pyridin-3-ylpyrrolidine-3-carboxylic acid
CID 133138456
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001
(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 86283661
(3R,4R)-3-[(3-fluorophenyl)methyl]-4-hydroxy-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 164694232
2-[4-[(2R,6S)-4-[2-(hydroxymethyl)-6-methylpyrimidin-4-yl]-2,6-dimethylpiperazin-1-yl]pyrimidin-2-yl]ethanol
CID 22088548
methyl (3S,4R)-4-(4-methoxyphenyl)-1-(2-methylpyrimidin-4-yl)pyrrolidine-3-carboxylate
CID 126748986
7-(6-methyl-2-propylpyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine
CID 56892294
N-methyl-1-(6-methyl-2-propylpyrimidin-4-yl)-N-(3-pyrazol-1-ylpropyl)piperidin-4-amine
CID 72881693

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid (CID 133114327) is (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is CCCc1nc(C)cc(N2C[C@H](C(=O)O)[C@@H](c3ccncc3)C2)n1.
What is the InChIKey of (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
The InChIKey is BMPGFNJHLYPEHN-CABCVRRESA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-4-16-20-12(2)9-17(21-16)22-10-14(15(11-22)18(23)24)13-5-7-19-8-6-13/h5-9,14-15H,3-4,10-11H2,1-2H3,(H,23,24)/t14-,15+/m1/s1.
What are the key properties of (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(6-methyl-2-propylpyrimidin-4-yl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133114327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).