2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C12H15F3N4O2 — CID 58168723

IUPAC2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCN1CCC(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-19-4-2-7(3-5-19)17-11-16-6-8(10(20)21)9(18-11)12(13,14)15/h6-7H,2-5H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyMBJDKHOULLVJKR-UHFFFAOYSA-N
MW304.27 g/mol
LogP1.70
Rot. Bonds3

About 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 58168723) has the molecular formula C12H15F3N4O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID58168723
Molecular FormulaC12H15F3N4O2
Molecular Weight304.27 g/mol
Exact Mass304.11
IUPAC Name2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCN1CCC(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C12H15F3N4O2/c1-19-4-2-7(3-5-19)17-11-16-6-8(10(20)21)9(18-11)12(13,14)15/h6-7H,2-5H2,1H3,(H,20,21)(H,16,17,18)
InChIKeyMBJDKHOULLVJKR-UHFFFAOYSA-N
XLogP1.70
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 58168723) is 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is CN1CCC(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)CC1.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is MBJDKHOULLVJKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O2/c1-19-4-2-7(3-5-19)17-11-16-6-8(10(20)21)9(18-11)12(13,14)15/h6-7H,2-5H2,1H3,(H,20,21)(H,16,17,18).
What are the key properties of 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 304.27 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)amino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 58168723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).