2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid

C11H14N6O2 — CID 167989741

IUPAC2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid
SMILESCn1ncnc1CCCNc1ncc(C(=O)O)cn1
InChIInChI=1S/C11H14N6O2/c1-17-9(15-7-16-17)3-2-4-12-11-13-5-8(6-14-11)10(18)19/h5-7H,2-4H2,1H3,(H,18,19)(H,12,13,14)
InChIKeySAOPHFBNXUGPNK-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.35
Rot. Bonds6

About 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid

2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid (PubChem CID 167989741) has the molecular formula C11H14N6O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid
PubChem CID167989741
Molecular FormulaC11H14N6O2
Molecular Weight262.27 g/mol
Exact Mass262.12
IUPAC Name2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid
SMILESCn1ncnc1CCCNc1ncc(C(=O)O)cn1
InChIInChI=1S/C11H14N6O2/c1-17-9(15-7-16-17)3-2-4-12-11-13-5-8(6-14-11)10(18)19/h5-7H,2-4H2,1H3,(H,18,19)(H,12,13,14)
InChIKeySAOPHFBNXUGPNK-UHFFFAOYSA-N
XLogP0.35
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid (CID 167989741) is 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid is Cn1ncnc1CCCNc1ncc(C(=O)O)cn1.
What is the InChIKey of 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid?
The InChIKey is SAOPHFBNXUGPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O2/c1-17-9(15-7-16-17)3-2-4-12-11-13-5-8(6-14-11)10(18)19/h5-7H,2-4H2,1H3,(H,18,19)(H,12,13,14).
What are the key properties of 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid?
2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid has a molecular weight of 262.27 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methyl-1,2,4-triazol-3-yl)propylamino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 167989741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).