5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal

C26H33N5O3 — CID 89012684

IUPAC5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal
SMILESO=CCC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1
InChIInChI=1S/C26H33N5O3/c32-14-10-20(22-4-2-11-27-16-22)7-6-19-8-12-31(13-9-19)25(34)21-3-1-5-23(15-21)30-26-28-17-24(33)18-29-26/h1-5,11,14-16,19-20,24,33H,6-10,12-13,17-18H2,(H2,28,29,30)
InChIKeyCPTUZIVYWUWAJQ-UHFFFAOYSA-N
MW463.58 g/mol
LogP2.82
Rot. Bonds8

About 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal

5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal (PubChem CID 89012684) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal.

Molecular Properties

Compound Name5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal
PubChem CID89012684
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal
SMILESO=CCC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1
InChIInChI=1S/C26H33N5O3/c32-14-10-20(22-4-2-11-27-16-22)7-6-19-8-12-31(13-9-19)25(34)21-3-1-5-23(15-21)30-26-28-17-24(33)18-29-26/h1-5,11,14-16,19-20,24,33H,6-10,12-13,17-18H2,(H2,28,29,30)
InChIKeyCPTUZIVYWUWAJQ-UHFFFAOYSA-N
XLogP2.82
TPSA106.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal?
The IUPAC name of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal (CID 89012684) is 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal.
What is the SMILES notation for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal?
The canonical SMILES for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal is O=CCC(CCC1CCN(C(=O)c2cccc(NC3=NCC(O)CN3)c2)CC1)c1cccnc1.
What is the InChIKey of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal?
The InChIKey is CPTUZIVYWUWAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O3/c32-14-10-20(22-4-2-11-27-16-22)7-6-19-8-12-31(13-9-19)25(34)21-3-1-5-23(15-21)30-26-28-17-24(33)18-29-26/h1-5,11,14-16,19-20,24,33H,6-10,12-13,17-18H2,(H2,28,29,30).
What are the key properties of 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal?
5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal has a molecular weight of 463.58 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-[(5-hydroxy-1,4,5,6-tetrahydropyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-3-pyridin-3-ylpentanal is sourced from PubChem (CID 89012684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).