(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C17H20N4O3 — CID 131912339

IUPAC(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C17H20N4O3/c22-14-6-15(16(23)24)21(11-14)10-13-8-19-17(20-9-13)18-7-12-4-2-1-3-5-12/h1-5,8-9,14-15,22H,6-7,10-11H2,(H,23,24)(H,18,19,20)/t14-,15+/m1/s1
InChIKeyAEMQNYJCHSZWFD-CABCVRRESA-N
MW328.37 g/mol
LogP1.11
Rot. Bonds6

About (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 131912339) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID131912339
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1cnc(NCc2ccccc2)nc1
InChIInChI=1S/C17H20N4O3/c22-14-6-15(16(23)24)21(11-14)10-13-8-19-17(20-9-13)18-7-12-4-2-1-3-5-12/h1-5,8-9,14-15,22H,6-7,10-11H2,(H,23,24)(H,18,19,20)/t14-,15+/m1/s1
InChIKeyAEMQNYJCHSZWFD-CABCVRRESA-N
XLogP1.11
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351284
(2R,4R)-4-hydroxy-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 86731621
(2S,4R)-1-[(3,4-difluorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 67774272
5-[[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]methyl]-N-benzylpyrimidin-2-amine
CID 56867841
4-hydroxy-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylic acid
CID 114351359
1-[(2-ethoxyphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351656
(3R,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-pyrrolidin-1-ylpyrrolidin-3-ol
CID 133135313
(2R,4S)-4-hydroxy-1-[(6-phenoxy-3-pyridinyl)methyl]piperidine-2-carboxylic acid
CID 50978543
methyl (2R,4S)-4-hydroxy-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidine-2-carboxylate
CID 50972892
4-hydroxy-1-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-2-carboxylic acid
CID 114351352
(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 135117897
4-hydroxy-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 114351745

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 131912339) is (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1Cc1cnc(NCc2ccccc2)nc1.
What is the InChIKey of (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is AEMQNYJCHSZWFD-CABCVRRESA-N. The full InChI is InChI=1S/C17H20N4O3/c22-14-6-15(16(23)24)21(11-14)10-13-8-19-17(20-9-13)18-7-12-4-2-1-3-5-12/h1-5,8-9,14-15,22H,6-7,10-11H2,(H,23,24)(H,18,19,20)/t14-,15+/m1/s1.
What are the key properties of (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 328.37 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[[2-(benzylamino)pyrimidin-5-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 131912339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).