4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid

C8H11N3O3 — CID 103238229

IUPAC4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCO
InChIInChI=1S/C8H11N3O3/c12-2-1-9-4-7-6(8(13)14)3-10-5-11-7/h3,5,9,12H,1-2,4H2,(H,13,14)
InChIKeyBMHXMNJZWOOTIJ-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.74
Rot. Bonds5

About 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103238229) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103238229
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCO
InChIInChI=1S/C8H11N3O3/c12-2-1-9-4-7-6(8(13)14)3-10-5-11-7/h3,5,9,12H,1-2,4H2,(H,13,14)
InChIKeyBMHXMNJZWOOTIJ-UHFFFAOYSA-N
XLogP-0.74
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid (CID 103238229) is 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCCO.
What is the InChIKey of 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is BMHXMNJZWOOTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c12-2-1-9-4-7-6(8(13)14)3-10-5-11-7/h3,5,9,12H,1-2,4H2,(H,13,14).
What are the key properties of 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103238229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).