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

C25H28N6O3 — CID 56662970

IUPAC4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
SMILESCCOc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N
InChIInChI=1S/C25H28N6O3/c1-2-34-21-11-7-6-10-19(21)22(32)20-16-27-24(30-23(20)26)28-18-12-14-31(15-13-18)25(33)29-17-8-4-3-5-9-17/h3-11,16,18H,2,12-15H2,1H3,(H,29,33)(H3,26,27,28,30)
InChIKeyKONNKCPGKAWNCU-UHFFFAOYSA-N
MW460.54 g/mol
LogP3.80
Rot. Bonds7

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

4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide (PubChem CID 56662970) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
PubChem CID56662970
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide
SMILESCCOc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N
InChIInChI=1S/C25H28N6O3/c1-2-34-21-11-7-6-10-19(21)22(32)20-16-27-24(30-23(20)26)28-18-12-14-31(15-13-18)25(33)29-17-8-4-3-5-9-17/h3-11,16,18H,2,12-15H2,1H3,(H,29,33)(H3,26,27,28,30)
InChIKeyKONNKCPGKAWNCU-UHFFFAOYSA-N
XLogP3.80
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
The IUPAC name of 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide (CID 56662970) is 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide is CCOc1ccccc1C(=O)c1cnc(NC2CCN(C(=O)Nc3ccccc3)CC2)nc1N.
What is the InChIKey of 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
The InChIKey is KONNKCPGKAWNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-2-34-21-11-7-6-10-19(21)22(32)20-16-27-24(30-23(20)26)28-18-12-14-31(15-13-18)25(33)29-17-8-4-3-5-9-17/h3-11,16,18H,2,12-15H2,1H3,(H,29,33)(H3,26,27,28,30).
What are the key properties of 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide?
4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-5-(2-ethoxybenzoyl)pyrimidin-2-yl]amino]-N-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 56662970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).