2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid

C10H11N3O2 — CID 107554480

IUPAC2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid
SMILESC#CC(C)Nc1nc(C)cc(C(=O)O)n1
InChIInChI=1S/C10H11N3O2/c1-4-6(2)11-10-12-7(3)5-8(13-10)9(14)15/h1,5-6H,2-3H3,(H,14,15)(H,11,12,13)
InChIKeyPQKOUWOHURRDHR-UHFFFAOYSA-N
MW205.22 g/mol
LogP0.92
Rot. Bonds3

About 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid

2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107554480) has the molecular formula C10H11N3O2 and a molecular weight of 205.22 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107554480
Molecular FormulaC10H11N3O2
Molecular Weight205.22 g/mol
Exact Mass205.09
IUPAC Name2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid
SMILESC#CC(C)Nc1nc(C)cc(C(=O)O)n1
InChIInChI=1S/C10H11N3O2/c1-4-6(2)11-10-12-7(3)5-8(13-10)9(14)15/h1,5-6H,2-3H3,(H,14,15)(H,11,12,13)
InChIKeyPQKOUWOHURRDHR-UHFFFAOYSA-N
XLogP0.92
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.22
LogP ≤ 50.92
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-(4-hydroxybutan-2-ylamino)-6-methylpyrimidine-4-carboxylic acid
CID 107554311
6-methyl-2-(1-phenylpropan-2-ylamino)pyrimidine-4-carboxylic acid
CID 107553898
6-methyl-2-[1-(5-methylthiophen-2-yl)ethylamino]pyrimidine-4-carboxylic acid
CID 107553535
6-methyl-N-propan-2-yl-2-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109319251
2-[1-(4-fluorophenyl)propan-2-ylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553885
2-(cyclopropanecarbonylamino)-6-methylpyrimidine-4-carboxylic acid
CID 67508732
6-(but-3-yn-2-ylamino)pyridine-2-carboxylic acid
CID 114417641
2-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107554326
2-[4-(furan-2-yl)butan-2-ylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553533
2-[(5-hydroxy-4-methylpentyl)amino]-6-methylpyrimidine-4-carboxylic acid
CID 106162734
4-(2-carboxy-6-methyl-4-pyridinyl)-6-methylpyridine-2-carboxylic acid
CID 163216957
6-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553402

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid (CID 107554480) is 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid is C#CC(C)Nc1nc(C)cc(C(=O)O)n1.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is PQKOUWOHURRDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2/c1-4-6(2)11-10-12-7(3)5-8(13-10)9(14)15/h1,5-6H,2-3H3,(H,14,15)(H,11,12,13).
What are the key properties of 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid?
2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 205.22 g/mol, XLogP of 0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(but-3-yn-2-ylamino)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).