3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid

C12H15N5O2 — CID 65293476

IUPAC3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(-c2ncn[nH]2)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15N5O2/c1-6(12(18)19)4-9-7(2)15-11(16-8(9)3)10-13-5-14-17-10/h5-6H,4H2,1-3H3,(H,18,19)(H,13,14,17)
InChIKeyNNSJTGYZLCSXQG-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.14
Rot. Bonds4

About 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid

3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid (PubChem CID 65293476) has the molecular formula C12H15N5O2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid
PubChem CID65293476
Molecular FormulaC12H15N5O2
Molecular Weight261.28 g/mol
Exact Mass261.12
IUPAC Name3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid
SMILESCc1nc(-c2ncn[nH]2)nc(C)c1CC(C)C(=O)O
InChIInChI=1S/C12H15N5O2/c1-6(12(18)19)4-9-7(2)15-11(16-8(9)3)10-13-5-14-17-10/h5-6H,4H2,1-3H3,(H,18,19)(H,13,14,17)
InChIKeyNNSJTGYZLCSXQG-UHFFFAOYSA-N
XLogP1.14
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid (CID 65293476) is 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid is Cc1nc(-c2ncn[nH]2)nc(C)c1CC(C)C(=O)O.
What is the InChIKey of 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
The InChIKey is NNSJTGYZLCSXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2/c1-6(12(18)19)4-9-7(2)15-11(16-8(9)3)10-13-5-14-17-10/h5-6H,4H2,1-3H3,(H,18,19)(H,13,14,17).
What are the key properties of 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid?
3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-2-(1H-1,2,4-triazol-5-yl)pyrimidin-5-yl]-2-methylpropanoic acid is sourced from PubChem (CID 65293476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).