(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

C12H18N4O3 — CID 122059757

IUPAC(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(O)CNc1cc(N2CCC[C@H]2C(=O)O)ncn1
InChIInChI=1S/C12H18N4O3/c1-8(17)6-13-10-5-11(15-7-14-10)16-4-2-3-9(16)12(18)19/h5,7-9,17H,2-4,6H2,1H3,(H,18,19)(H,13,14,15)/t8?,9-/m0/s1
InChIKeyORVFWKHYXJOBQV-GKAPJAKFSA-N
MW266.30 g/mol
LogP0.32
Rot. Bonds5

About (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid

(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (PubChem CID 122059757) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
PubChem CID122059757
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid
SMILESCC(O)CNc1cc(N2CCC[C@H]2C(=O)O)ncn1
InChIInChI=1S/C12H18N4O3/c1-8(17)6-13-10-5-11(15-7-14-10)16-4-2-3-9(16)12(18)19/h5,7-9,17H,2-4,6H2,1H3,(H,18,19)(H,13,14,15)/t8?,9-/m0/s1
InChIKeyORVFWKHYXJOBQV-GKAPJAKFSA-N
XLogP0.32
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122059787
1-(6-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 61225686
(2R)-1-(6-piperidin-1-ylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94074788
(3S,4S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063835
N-methyl-1-[6-(methylamino)pyrimidin-4-yl]piperidine-2-carboxamide
CID 80806703
1-(6-hydrazinylpyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 80932532
1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid
CID 114239764
methyl 1-(6-propan-2-ylpyrimidin-4-yl)pyrrolidine-2-carboxylate
CID 55031092
1-(6-fluoropyrimidin-4-yl)-N-methylpyrrolidine-2-carboxamide
CID 115416730
(2S)-2-[[6-[2-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]amino]propanoic acid
CID 122049394
(2S)-2-[[6-(2-hydroxypropylamino)pyrimidin-4-yl]amino]propanoic acid
CID 122049425
N-ethyl-6-(2-ethylpyrrolidin-1-yl)pyrimidin-4-amine
CID 80798245

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid (CID 122059757) is (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is CC(O)CNc1cc(N2CCC[C@H]2C(=O)O)ncn1.
What is the InChIKey of (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is ORVFWKHYXJOBQV-GKAPJAKFSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-8(17)6-13-10-5-11(15-7-14-10)16-4-2-3-9(16)12(18)19/h5,7-9,17H,2-4,6H2,1H3,(H,18,19)(H,13,14,15)/t8?,9-/m0/s1.
What are the key properties of (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid?
(2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(2-hydroxypropylamino)pyrimidin-4-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).