4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid

C12H19N3O3 — CID 106294451

IUPAC4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCCCC(C)(O)CNCc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-4-12(2,18)7-13-6-10-9(11(16)17)5-14-8-15-10/h5,8,13,18H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyWPNGUQZQIJBERP-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.82
Rot. Bonds7

About 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid

4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 106294451) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
PubChem CID106294451
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
SMILESCCCC(C)(O)CNCc1ncncc1C(=O)O
InChIInChI=1S/C12H19N3O3/c1-3-4-12(2,18)7-13-6-10-9(11(16)17)5-14-8-15-10/h5,8,13,18H,3-4,6-7H2,1-2H3,(H,16,17)
InChIKeyWPNGUQZQIJBERP-UHFFFAOYSA-N
XLogP0.82
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103256249
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(2-methylsulfanylpropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265434
4-[(3-butoxypropylamino)methyl]pyrimidine-5-carboxylic acid
CID 103264712
4-[(2-butoxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103242705
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103252044
4-[[(3-ethyl-2-hydroxypentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106287935
4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
4-[[(2,2,3,3-tetramethylcyclopropyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103256332
4-[[(6-methyl-3-pyridinyl)methylamino]methyl]pyrimidine-5-carboxylic acid
CID 103250555

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid (CID 106294451) is 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid is CCCC(C)(O)CNCc1ncncc1C(=O)O.
What is the InChIKey of 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is WPNGUQZQIJBERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-4-12(2,18)7-13-6-10-9(11(16)17)5-14-8-15-10/h5,8,13,18H,3-4,6-7H2,1-2H3,(H,16,17).
What are the key properties of 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid?
4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106294451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).