2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid

C10H11N3O5 — CID 154679421

IUPAC2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(CO)(C(=O)O)C2)nc1
InChIInChI=1S/C10H11N3O5/c14-5-10(8(17)18)3-13(4-10)9-11-1-6(2-12-9)7(15)16/h1-2,14H,3-5H2,(H,15,16)(H,17,18)
InChIKeyHPKOIINKQSITST-UHFFFAOYSA-N
MW253.21 g/mol
LogP-0.94
Rot. Bonds4

About 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid

2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid (PubChem CID 154679421) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid
PubChem CID154679421
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CC(CO)(C(=O)O)C2)nc1
InChIInChI=1S/C10H11N3O5/c14-5-10(8(17)18)3-13(4-10)9-11-1-6(2-12-9)7(15)16/h1-2,14H,3-5H2,(H,15,16)(H,17,18)
InChIKeyHPKOIINKQSITST-UHFFFAOYSA-N
XLogP-0.94
TPSA123.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-[4-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]pyrimidin-2-yl]-3-(hydroxymethyl)azetidine-3-carboxylic acid
CID 154679423
2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 53415565
2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidine-5-carboxylic acid
CID 82299175
2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223714
2-[2,2,3,3,5,5,6,6-octadeuterio-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 155795215
6-(3,3-difluoroazetidin-1-yl)pyridine-3-carboxylic acid
CID 121200824
2-aminopyrimidine-5-carboxylic acid
CID 7020367
tert-butyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
CID 155296742
CID 123869444
CID 123869444
3-(2-methoxyethyl)-1-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
CID 72847501
1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146887
ethyl 2-(3,3-dimethylpiperazin-1-yl)pyrimidine-5-carboxylate
CID 170606050

Frequently Asked Questions

What is the IUPAC name of 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid (CID 154679421) is 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CC(CO)(C(=O)O)C2)nc1.
What is the InChIKey of 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid?
The InChIKey is HPKOIINKQSITST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O5/c14-5-10(8(17)18)3-13(4-10)9-11-1-6(2-12-9)7(15)16/h1-2,14H,3-5H2,(H,15,16)(H,17,18).
What are the key properties of 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid?
2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid has a molecular weight of 253.21 g/mol, XLogP of -0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carboxy-3-(hydroxymethyl)azetidin-1-yl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 154679421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).