2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde

C16H18N4O — CID 144829093

IUPAC2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(NC2(c3ccccc3)CCNCC2)nc1
InChIInChI=1S/C16H18N4O/c21-12-13-10-18-15(19-11-13)20-16(6-8-17-9-7-16)14-4-2-1-3-5-14/h1-5,10-12,17H,6-9H2,(H,18,19,20)
InChIKeyPGPCSCFNALHKSW-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.98
Rot. Bonds4

About 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde

2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde (PubChem CID 144829093) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde
PubChem CID144829093
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(NC2(c3ccccc3)CCNCC2)nc1
InChIInChI=1S/C16H18N4O/c21-12-13-10-18-15(19-11-13)20-16(6-8-17-9-7-16)14-4-2-1-3-5-14/h1-5,10-12,17H,6-9H2,(H,18,19,20)
InChIKeyPGPCSCFNALHKSW-UHFFFAOYSA-N
XLogP1.98
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde (CID 144829093) is 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde is O=Cc1cnc(NC2(c3ccccc3)CCNCC2)nc1.
What is the InChIKey of 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde?
The InChIKey is PGPCSCFNALHKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-12-13-10-18-15(19-11-13)20-16(6-8-17-9-7-16)14-4-2-1-3-5-14/h1-5,10-12,17H,6-9H2,(H,18,19,20).
What are the key properties of 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde?
2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde has a molecular weight of 282.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenylpiperidin-4-yl)amino]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 144829093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).