2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid

C26H36N4O4 — CID 175662057

IUPAC2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid
SMILESCN(CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O4/c1-26(2,3)34-25(33)29(4)14-8-11-22-21(23(31)32)18-27-24(28-22)30-15-12-20(13-16-30)17-19-9-6-5-7-10-19/h5-7,9-10,18,20H,8,11-17H2,1-4H3,(H,31,32)
InChIKeyQUCOLWBLAJZKTL-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.43
Rot. Bonds8

About 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid

2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid (PubChem CID 175662057) has the molecular formula C26H36N4O4 and a molecular weight of 468.60 g/mol. Its IUPAC name is 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid
PubChem CID175662057
Molecular FormulaC26H36N4O4
Molecular Weight468.60 g/mol
Exact Mass468.27
IUPAC Name2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid
SMILESCN(CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C26H36N4O4/c1-26(2,3)34-25(33)29(4)14-8-11-22-21(23(31)32)18-27-24(28-22)30-15-12-20(13-16-30)17-19-9-6-5-7-10-19/h5-7,9-10,18,20H,8,11-17H2,1-4H3,(H,31,32)
InChIKeyQUCOLWBLAJZKTL-UHFFFAOYSA-N
XLogP4.43
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid (CID 175662057) is 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid is CN(CCCc1nc(N2CCC(Cc3ccccc3)CC2)ncc1C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid?
The InChIKey is QUCOLWBLAJZKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N4O4/c1-26(2,3)34-25(33)29(4)14-8-11-22-21(23(31)32)18-27-24(28-22)30-15-12-20(13-16-30)17-19-9-6-5-7-10-19/h5-7,9-10,18,20H,8,11-17H2,1-4H3,(H,31,32).
What are the key properties of 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid?
2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid has a molecular weight of 468.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperidin-1-yl)-4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 175662057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).