2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid

C11H13N3O2 — CID 62085951

IUPAC2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid
SMILESC#CCNc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-4-5-12-8-6-13-10(7(2)3)14-9(8)11(15)16/h1,6-7,12H,5H2,2-3H3,(H,15,16)
InChIKeyFDUZDKNBEQNVNH-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.34
Rot. Bonds4

About 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid

2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid (PubChem CID 62085951) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid
PubChem CID62085951
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid
SMILESC#CCNc1cnc(C(C)C)nc1C(=O)O
InChIInChI=1S/C11H13N3O2/c1-4-5-12-8-6-13-10(7(2)3)14-9(8)11(15)16/h1,6-7,12H,5H2,2-3H3,(H,15,16)
InChIKeyFDUZDKNBEQNVNH-UHFFFAOYSA-N
XLogP1.34
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 ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid (CID 62085951) is 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid is C#CCNc1cnc(C(C)C)nc1C(=O)O.
What is the InChIKey of 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid?
The InChIKey is FDUZDKNBEQNVNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-4-5-12-8-6-13-10(7(2)3)14-9(8)11(15)16/h1,6-7,12H,5H2,2-3H3,(H,15,16).
What are the key properties of 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid?
2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-(prop-2-ynylamino)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 62085951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).