2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C24H31ClN4O4 — CID 58257555

IUPAC2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3Cl)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H31ClN4O4/c1-14-22(32)21(23(33)26-13-20(30)31)28-19(27-14)11-15-7-9-29(10-8-15)18-6-5-16(12-17(18)25)24(2,3)4/h5-6,12,15,32H,7-11,13H2,1-4H3,(H,26,33)(H,30,31)
InChIKeyZRZIJSGHECFLQY-UHFFFAOYSA-N
MW474.99 g/mol
LogP3.72
Rot. Bonds6

About 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257555) has the molecular formula C24H31ClN4O4 and a molecular weight of 474.99 g/mol. Its IUPAC name is 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257555
Molecular FormulaC24H31ClN4O4
Molecular Weight474.99 g/mol
Exact Mass474.20
IUPAC Name2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3Cl)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C24H31ClN4O4/c1-14-22(32)21(23(33)26-13-20(30)31)28-19(27-14)11-15-7-9-29(10-8-15)18-6-5-16(12-17(18)25)24(2,3)4/h5-6,12,15,32H,7-11,13H2,1-4H3,(H,26,33)(H,30,31)
InChIKeyZRZIJSGHECFLQY-UHFFFAOYSA-N
XLogP3.72
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.99
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257555) is 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccc(C(C)(C)C)cc3Cl)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is ZRZIJSGHECFLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN4O4/c1-14-22(32)21(23(33)26-13-20(30)31)28-19(27-14)11-15-7-9-29(10-8-15)18-6-5-16(12-17(18)25)24(2,3)4/h5-6,12,15,32H,7-11,13H2,1-4H3,(H,26,33)(H,30,31).
What are the key properties of 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 474.99 g/mol, XLogP of 3.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(4-tert-butyl-2-chlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).