4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid

C11H13N3O2 — CID 103252044

IUPAC4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESC#CC(C)(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-4-11(2,3)14-6-9-8(10(15)16)5-12-7-13-9/h1,5,7,14H,6H2,2-3H3,(H,15,16)
InChIKeyMOSJAUPTYURMJK-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.68
Rot. Bonds4

About 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid

4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid (PubChem CID 103252044) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
PubChem CID103252044
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
SMILESC#CC(C)(C)NCc1ncncc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-4-11(2,3)14-6-9-8(10(15)16)5-12-7-13-9/h1,5,7,14H,6H2,2-3H3,(H,15,16)
InChIKeyMOSJAUPTYURMJK-UHFFFAOYSA-N
XLogP0.68
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.68
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

4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106190742
4-[(pent-4-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103265980
4-[(4-tert-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 103232165
4-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103265330
4-[(hex-1-yn-3-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 106231876
4-[[(2-methyl-2-methylsulfonylpropyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103256249
4-[[(2-hydroxy-2-methylpentyl)amino]methyl]pyrimidine-5-carboxylic acid
CID 106294451
4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[(4-bromo-3,5-dimethylanilino)methyl]pyrimidine-5-carboxylic acid
CID 107575599
4-(methoxymethyl)pyrimidine-5-carboxylic acid
CID 90787660
4-[(pyrrol-1-ylamino)methyl]pyrimidine-5-carboxylic acid
CID 103255594
4-[[(1-methoxy-1-oxopropan-2-yl)amino]methyl]pyrimidine-5-carboxylic acid
CID 103245311

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid (CID 103252044) is 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid is C#CC(C)(C)NCc1ncncc1C(=O)O.
What is the InChIKey of 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
The InChIKey is MOSJAUPTYURMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-4-11(2,3)14-6-9-8(10(15)16)5-12-7-13-9/h1,5,7,14H,6H2,2-3H3,(H,15,16).
What are the key properties of 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid?
4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylbut-3-yn-2-ylamino)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103252044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).