6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid

C18H28N4O2 — CID 58305473

IUPAC6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)nc(N2CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)15-12-14(16(23)24)19-17(20-15)22-10-6-13(7-11-22)21-8-4-5-9-21/h12-13H,4-11H2,1-3H3,(H,23,24)
InChIKeyTTZCARJDNCRRSG-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.54
Rot. Bonds3

About 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid

6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid (PubChem CID 58305473) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
PubChem CID58305473
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid
SMILESCC(C)(C)c1cc(C(=O)O)nc(N2CCC(N3CCCC3)CC2)n1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)15-12-14(16(23)24)19-17(20-15)22-10-6-13(7-11-22)21-8-4-5-9-21/h12-13H,4-11H2,1-3H3,(H,23,24)
InChIKeyTTZCARJDNCRRSG-UHFFFAOYSA-N
XLogP2.54
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid (CID 58305473) is 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid is CC(C)(C)c1cc(C(=O)O)nc(N2CCC(N3CCCC3)CC2)n1.
What is the InChIKey of 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
The InChIKey is TTZCARJDNCRRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)15-12-14(16(23)24)19-17(20-15)22-10-6-13(7-11-22)21-8-4-5-9-21/h12-13H,4-11H2,1-3H3,(H,23,24).
What are the key properties of 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid?
6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 58305473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).