4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide

C21H26N8O2 — CID 89416774

IUPAC4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O
InChIInChI=1S/C21H26N8O2/c22-8-5-14-6-10-29(11-7-14)21-27-17(13-24)18(19(25)30)20(28-21)26-15-1-3-16(4-2-15)31-12-9-23/h1-4,13-14,24H,5-7,9-12,23H2,(H2,25,30)(H,26,27,28)/b24-13+
InChIKeyVPIFDONBDHAXSF-ZMOGYAJESA-N
MW422.49 g/mol
LogP1.78
Rot. Bonds9

About 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide

4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (PubChem CID 89416774) has the molecular formula C21H26N8O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
PubChem CID89416774
Molecular FormulaC21H26N8O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide
SMILES[H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O
InChIInChI=1S/C21H26N8O2/c22-8-5-14-6-10-29(11-7-14)21-27-17(13-24)18(19(25)30)20(28-21)26-15-1-3-16(4-2-15)31-12-9-23/h1-4,13-14,24H,5-7,9-12,23H2,(H2,25,30)(H,26,27,28)/b24-13+
InChIKeyVPIFDONBDHAXSF-ZMOGYAJESA-N
XLogP1.78
TPSA167.03 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The IUPAC name of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide (CID 89416774) is 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is [H]/N=C/c1nc(N2CCC(CC#N)CC2)nc(Nc2ccc(OCCN)cc2)c1C(N)=O.
What is the InChIKey of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
The InChIKey is VPIFDONBDHAXSF-ZMOGYAJESA-N. The full InChI is InChI=1S/C21H26N8O2/c22-8-5-14-6-10-29(11-7-14)21-27-17(13-24)18(19(25)30)20(28-21)26-15-1-3-16(4-2-15)31-12-9-23/h1-4,13-14,24H,5-7,9-12,23H2,(H2,25,30)(H,26,27,28)/b24-13+.
What are the key properties of 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide?
4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide has a molecular weight of 422.49 g/mol, XLogP of 1.78, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethoxy)anilino]-2-[4-(cyanomethyl)piperidin-1-yl]-6-methanimidoylpyrimidine-5-carboxamide is sourced from PubChem (CID 89416774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).