(4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate

C27H31N3O3 — CID 69370198

IUPAC(4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OCC(CCC1CCNCC1)c1ccncn1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c31-26(27(32,23-7-3-1-4-8-23)24-9-5-2-6-10-24)33-19-22(25-15-18-29-20-30-25)12-11-21-13-16-28-17-14-21/h1-10,15,18,20-22,28,32H,11-14,16-17,19H2
InChIKeyWWFXXLIAQKIQDW-UHFFFAOYSA-N
MW445.56 g/mol
LogP3.82
Rot. Bonds9

About (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate

(4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate (PubChem CID 69370198) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate.

Molecular Properties

Compound Name(4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate
PubChem CID69370198
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name(4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate
SMILESO=C(OCC(CCC1CCNCC1)c1ccncn1)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H31N3O3/c31-26(27(32,23-7-3-1-4-8-23)24-9-5-2-6-10-24)33-19-22(25-15-18-29-20-30-25)12-11-21-13-16-28-17-14-21/h1-10,15,18,20-22,28,32H,11-14,16-17,19H2
InChIKeyWWFXXLIAQKIQDW-UHFFFAOYSA-N
XLogP3.82
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate?
The IUPAC name of (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate (CID 69370198) is (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate.
What is the SMILES notation for (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate?
The canonical SMILES for (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate is O=C(OCC(CCC1CCNCC1)c1ccncn1)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate?
The InChIKey is WWFXXLIAQKIQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c31-26(27(32,23-7-3-1-4-8-23)24-9-5-2-6-10-24)33-19-22(25-15-18-29-20-30-25)12-11-21-13-16-28-17-14-21/h1-10,15,18,20-22,28,32H,11-14,16-17,19H2.
What are the key properties of (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate?
(4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate has a molecular weight of 445.56 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate is sourced from PubChem (CID 69370198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).