4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid

C13H21N3O3 — CID 106287935

IUPAC4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCCC(CC)C(O)CNCc1ncncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-9(4-2)12(17)7-14-6-11-10(13(18)19)5-15-8-16-11/h5,8-9,12,14,17H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyZDWATNXHMXIZMY-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.06
Rot. Bonds8

About 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 106287935) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID106287935
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCCC(CC)C(O)CNCc1ncncc1C(=O)O
InChIInChI=1S/C13H21N3O3/c1-3-9(4-2)12(17)7-14-6-11-10(13(18)19)5-15-8-16-11/h5,8-9,12,14,17H,3-4,6-7H2,1-2H3,(H,18,19)
InChIKeyZDWATNXHMXIZMY-UHFFFAOYSA-N
XLogP1.06
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 106287935) is 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid is CCC(CC)C(O)CNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is ZDWATNXHMXIZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-3-9(4-2)12(17)7-14-6-11-10(13(18)19)5-15-8-16-11/h5,8-9,12,14,17H,3-4,6-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of 1.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106287935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).