(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

C13H20N4O2 — CID 72925098

IUPAC(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cnc(N)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H20N4O2/c1-2-3-10-7-17(8-11(10)12(18)19)6-9-4-15-13(14)16-5-9/h4-5,10-11H,2-3,6-8H2,1H3,(H,18,19)(H2,14,15,16)/t10-,11-/m1/s1
InChIKeyJGJJEIKFGHZJDP-GHMZBOCLSA-N
MW264.33 g/mol
LogP0.99
Rot. Bonds5

About (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72925098) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72925098
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cnc(N)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C13H20N4O2/c1-2-3-10-7-17(8-11(10)12(18)19)6-9-4-15-13(14)16-5-9/h4-5,10-11H,2-3,6-8H2,1H3,(H,18,19)(H2,14,15,16)/t10-,11-/m1/s1
InChIKeyJGJJEIKFGHZJDP-GHMZBOCLSA-N
XLogP0.99
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 70714520
(3S*,4S*)-4-isopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72866859
(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72910725
(3S*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72931863
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
1-((4-Amino-2-methylpyrimidin-5-yl)methyl)pyrrolidine-3-carboxylic acid
CID 166434688
(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204992
(3S*,4S*)-4-cyclopropyl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 133111171
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 135382638
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylbutanoic acid
CID 176183904
(3S,4S)-4-cyclopropyl-1-[5-fluoro-4-(methylamino)pyrimidin-2-yl]pyrrolidine-3-carboxylic acid
CID 86283525

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid (CID 72925098) is (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(Cc2cnc(N)nc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is JGJJEIKFGHZJDP-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-2-3-10-7-17(8-11(10)12(18)19)6-9-4-15-13(14)16-5-9/h4-5,10-11H,2-3,6-8H2,1H3,(H,18,19)(H2,14,15,16)/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 264.33 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-aminopyrimidin-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72925098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).