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

C11H17N3O3 — CID 106162730

IUPAC2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
SMILESCC(CO)CCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C11H17N3O3/c1-8(7-15)3-2-5-12-11-13-6-4-9(14-11)10(16)17/h4,6,8,15H,2-3,5,7H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyNAAXWLNBVTVRIT-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.00
Rot. Bonds7

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

2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid (PubChem CID 106162730) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
PubChem CID106162730
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid
SMILESCC(CO)CCCNc1nccc(C(=O)O)n1
InChIInChI=1S/C11H17N3O3/c1-8(7-15)3-2-5-12-11-13-6-4-9(14-11)10(16)17/h4,6,8,15H,2-3,5,7H2,1H3,(H,16,17)(H,12,13,14)
InChIKeyNAAXWLNBVTVRIT-UHFFFAOYSA-N
XLogP1.00
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.00
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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Related Compounds

2-(5-methylhexylamino)pyrimidine-4-carboxylic acid
CID 107554244
2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid
CID 106162734
5-[(4-methoxypyrimidin-2-yl)amino]-2-methylpentan-1-ol
CID 103858568
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carbonitrile
CID 106158675
2-(2-methylpropylamino)pyrimidine-4-carboxylic acid
CID 103689466
2-[3-(methanesulfonamido)propylamino]pyrimidine-4-carboxylic acid
CID 106342754
2-(3-propoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554293
2-[3-(2-methoxyethoxy)propylamino]pyrimidine-4-carboxylic acid
CID 114098769
2-(3-butoxypropylamino)pyrimidine-4-carboxylic acid
CID 107554394
3-chloro-2-[(5-hydroxy-4-methylpentyl)amino]pyridine-4-carboxylic acid
CID 106162737
2-(propan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553189
2-[(4-propan-2-ylphenyl)methylamino]pyrimidine-4-carboxylic acid
CID 107553513

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid (CID 106162730) is 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid is CC(CO)CCCNc1nccc(C(=O)O)n1.
What is the InChIKey of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid?
The InChIKey is NAAXWLNBVTVRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-8(7-15)3-2-5-12-11-13-6-4-9(14-11)10(16)17/h4,6,8,15H,2-3,5,7H2,1H3,(H,16,17)(H,12,13,14).
What are the key properties of 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid?
2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.00, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-4-methylpentyl)amino]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106162730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).