4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide

C25H28ClN5O — CID 10049404

IUPAC4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C25H28ClN5O/c26-21-9-5-19(6-10-21)23-13-15-28-25(30-23)29-22-11-7-20(8-12-22)24(32)27-14-4-18-31-16-2-1-3-17-31/h5-13,15H,1-4,14,16-18H2,(H,27,32)(H,28,29,30)
InChIKeyMXMFCWPDBMNUGT-UHFFFAOYSA-N
MW449.99 g/mol
LogP5.15
Rot. Bonds8

About 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide

4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide (PubChem CID 10049404) has the molecular formula C25H28ClN5O and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
PubChem CID10049404
Molecular FormulaC25H28ClN5O
Molecular Weight449.99 g/mol
Exact Mass449.20
IUPAC Name4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide
SMILESO=C(NCCCN1CCCCC1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1
InChIInChI=1S/C25H28ClN5O/c26-21-9-5-19(6-10-21)23-13-15-28-25(30-23)29-22-11-7-20(8-12-22)24(32)27-14-4-18-31-16-2-1-3-17-31/h5-13,15H,1-4,14,16-18H2,(H,27,32)(H,28,29,30)
InChIKeyMXMFCWPDBMNUGT-UHFFFAOYSA-N
XLogP5.15
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.99
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
The IUPAC name of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide (CID 10049404) is 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
The canonical SMILES for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide is O=C(NCCCN1CCCCC1)c1ccc(Nc2nccc(-c3ccc(Cl)cc3)n2)cc1.
What is the InChIKey of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
The InChIKey is MXMFCWPDBMNUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O/c26-21-9-5-19(6-10-21)23-13-15-28-25(30-23)29-22-11-7-20(8-12-22)24(32)27-14-4-18-31-16-2-1-3-17-31/h5-13,15H,1-4,14,16-18H2,(H,27,32)(H,28,29,30).
What are the key properties of 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide?
4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide has a molecular weight of 449.99 g/mol, XLogP of 5.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-N-(3-piperidin-1-ylpropyl)benzamide is sourced from PubChem (CID 10049404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).