3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile

C23H24N8O — CID 162455457

IUPAC3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
SMILESCOCc1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N(C)C)n2)n1
InChIInChI=1S/C23H24N8O/c1-31(2)23-28-20(17-7-4-6-16(10-17)12-24)11-21(29-23)22(30-25)14-26-13-18-8-5-9-19(27-18)15-32-3/h4-11,14H,13,15,25H2,1-3H3/b26-14+,30-22+
InChIKeyDTTNCBBYUJPXAR-MAVXAZRXSA-N
MW428.50 g/mol
LogP2.56
Rot. Bonds8

About 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile

3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile (PubChem CID 162455457) has the molecular formula C23H24N8O and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
PubChem CID162455457
Molecular FormulaC23H24N8O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile
SMILESCOCc1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N(C)C)n2)n1
InChIInChI=1S/C23H24N8O/c1-31(2)23-28-20(17-7-4-6-16(10-17)12-24)11-21(29-23)22(30-25)14-26-13-18-8-5-9-19(27-18)15-32-3/h4-11,14H,13,15,25H2,1-3H3/b26-14+,30-22+
InChIKeyDTTNCBBYUJPXAR-MAVXAZRXSA-N
XLogP2.56
TPSA125.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile (CID 162455457) is 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile is COCc1cccc(C/N=C/C(=N\N)c2cc(-c3cccc(C#N)c3)nc(N(C)C)n2)n1.
What is the InChIKey of 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is DTTNCBBYUJPXAR-MAVXAZRXSA-N. The full InChI is InChI=1S/C23H24N8O/c1-31(2)23-28-20(17-7-4-6-16(10-17)12-24)11-21(29-23)22(30-25)14-26-13-18-8-5-9-19(27-18)15-32-3/h4-11,14H,13,15,25H2,1-3H3/b26-14+,30-22+.
What are the key properties of 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile?
3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 428.50 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylamino)-6-[2-[[6-(methoxymethyl)-2-pyridinyl]methylimino]ethanehydrazonoyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 162455457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).