6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid

C17H23N5O3 — CID 134699636

IUPAC6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCCC(c3nc(CC(C)C)no3)C2)n1
InChIInChI=1S/C17H23N5O3/c1-10(2)7-14-20-15(25-21-14)12-5-4-6-22(9-12)17-18-11(3)8-13(19-17)16(23)24/h8,10,12H,4-7,9H2,1-3H3,(H,23,24)
InChIKeyQPNRVQNXJKEELE-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.45
Rot. Bonds5

About 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid

6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid (PubChem CID 134699636) has the molecular formula C17H23N5O3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid
PubChem CID134699636
Molecular FormulaC17H23N5O3
Molecular Weight345.40 g/mol
Exact Mass345.18
IUPAC Name6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(N2CCCC(c3nc(CC(C)C)no3)C2)n1
InChIInChI=1S/C17H23N5O3/c1-10(2)7-14-20-15(25-21-14)12-5-4-6-22(9-12)17-18-11(3)8-13(19-17)16(23)24/h8,10,12H,4-7,9H2,1-3H3,(H,23,24)
InChIKeyQPNRVQNXJKEELE-UHFFFAOYSA-N
XLogP2.45
TPSA105.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid (CID 134699636) is 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(N2CCCC(c3nc(CC(C)C)no3)C2)n1.
What is the InChIKey of 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
The InChIKey is QPNRVQNXJKEELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3/c1-10(2)7-14-20-15(25-21-14)12-5-4-6-22(9-12)17-18-11(3)8-13(19-17)16(23)24/h8,10,12H,4-7,9H2,1-3H3,(H,23,24).
What are the key properties of 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid?
6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[3-[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 134699636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).