2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid

C13H13N3O2 — CID 16653152

IUPAC2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCc2ccccc2)ncc1C(=O)O
InChIInChI=1S/C13H13N3O2/c1-9-11(12(17)18)8-15-13(16-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyABLBDYTXAHBWRH-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.10
Rot. Bonds4

About 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid

2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 16653152) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid
PubChem CID16653152
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(NCc2ccccc2)ncc1C(=O)O
InChIInChI=1S/C13H13N3O2/c1-9-11(12(17)18)8-15-13(16-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyABLBDYTXAHBWRH-UHFFFAOYSA-N
XLogP2.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid (CID 16653152) is 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid is Cc1nc(NCc2ccccc2)ncc1C(=O)O.
What is the InChIKey of 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is ABLBDYTXAHBWRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-9-11(12(17)18)8-15-13(16-9)14-7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid?
2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 16653152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).