4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide

C25H28N6O2 — CID 56659525

IUPAC4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
SMILESCCc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N
InChIInChI=1S/C25H28N6O2/c1-2-17-8-6-7-11-20(17)22(32)21-16-27-24(30-23(21)26)28-19-12-14-31(15-13-19)25(33)29-18-9-4-3-5-10-18/h3-11,16,19H,2,12-15H2,1H3,(H,29,33)(H3,26,27,28,30)
InChIKeyPNXCLBIFIIPSDF-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.96
Rot. Bonds6

About 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide

4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide (PubChem CID 56659525) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
PubChem CID56659525
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
SMILESCCc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N
InChIInChI=1S/C25H28N6O2/c1-2-17-8-6-7-11-20(17)22(32)21-16-27-24(30-23(21)26)28-19-12-14-31(15-13-19)25(33)29-18-9-4-3-5-10-18/h3-11,16,19H,2,12-15H2,1H3,(H,29,33)(H3,26,27,28,30)
InChIKeyPNXCLBIFIIPSDF-UHFFFAOYSA-N
XLogP3.96
TPSA113.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide (CID 56659525) is 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide is CCc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N.
What is the InChIKey of 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
The InChIKey is PNXCLBIFIIPSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-2-17-8-6-7-11-20(17)22(32)21-16-27-24(30-23(21)26)28-19-12-14-31(15-13-19)25(33)29-18-9-4-3-5-10-18/h3-11,16,19H,2,12-15H2,1H3,(H,29,33)(H3,26,27,28,30).
What are the key properties of 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide has a molecular weight of 444.54 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-ethylbenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 56659525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).