4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid

C12H15N3O2 — CID 106231876

IUPAC4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESC#CC(CCC)NCc1ncncc1C(=O)O
InChIInChI=1S/C12H15N3O2/c1-3-5-9(4-2)14-7-11-10(12(16)17)6-13-8-15-11/h2,6,8-9,14H,3,5,7H2,1H3,(H,16,17)
InChIKeyDUQAEPJTOXXPKD-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.07
Rot. Bonds6

About 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid

4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 106231876) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID106231876
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESC#CC(CCC)NCc1ncncc1C(=O)O
InChIInChI=1S/C12H15N3O2/c1-3-5-9(4-2)14-7-11-10(12(16)17)6-13-8-15-11/h2,6,8-9,14H,3,5,7H2,1H3,(H,16,17)
InChIKeyDUQAEPJTOXXPKD-UHFFFAOYSA-N
XLogP1.07
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-methylpyrimidine-5-carboxylic acid
CID 3156772
2-(Butylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66490403
4-Methyl-5-pyrimidinecarboxylic acid
CID 14922219
2-Cyclopropyl-4-methylpyrimidine-5-carboxylic acid
CID 22308493
2-(Dimethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 826981
2-(Cyclohexylamino)-4-methylpyrimidine-5-carboxylic acid
CID 66489782
2,4-Dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-Chloro-4-methylpyrimidine-5-carboxylic acid
CID 10487414
2-(Cyclopropylmethylamino)-4-methylpyrimidine-5-carboxylic acid
CID 83181649
2-Ethyl-4-methylpyrimidine-5-carboxylic acid
CID 52983504
2-(2-Ethoxyethyl)-4-methylpyrimidine-5-carboxylic acid
CID 106815162
2-((((Tert-butoxy)carbonyl)amino)methyl)-4-methylpyrimidine-5-carboxylic acid
CID 129950379

Frequently Asked Questions

What is the IUPAC name of 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid (CID 106231876) is 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid is C#CC(CCC)NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is DUQAEPJTOXXPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-3-5-9(4-2)14-7-11-10(12(16)17)6-13-8-15-11/h2,6,8-9,14H,3,5,7H2,1H3,(H,16,17).
What are the key properties of 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 106231876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).