2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine

C26H23N5 — CID 145293455

IUPAC2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
SMILESC=Cc1cc(-c2nccc(NCc3ccc(-c4ccnc(C)c4)cc3)n2)ccc1N=C
InChIInChI=1S/C26H23N5/c1-4-20-16-23(9-10-24(20)27-3)26-29-14-12-25(31-26)30-17-19-5-7-21(8-6-19)22-11-13-28-18(2)15-22/h4-16H,1,3,17H2,2H3,(H,29,30,31)
InChIKeyHEJZOTDQNUPFED-UHFFFAOYSA-N
MW405.51 g/mol
LogP6.10
Rot. Bonds7

About 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine

2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine (PubChem CID 145293455) has the molecular formula C26H23N5 and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
PubChem CID145293455
Molecular FormulaC26H23N5
Molecular Weight405.51 g/mol
Exact Mass405.20
IUPAC Name2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine
SMILESC=Cc1cc(-c2nccc(NCc3ccc(-c4ccnc(C)c4)cc3)n2)ccc1N=C
InChIInChI=1S/C26H23N5/c1-4-20-16-23(9-10-24(20)27-3)26-29-14-12-25(31-26)30-17-19-5-7-21(8-6-19)22-11-13-28-18(2)15-22/h4-16H,1,3,17H2,2H3,(H,29,30,31)
InChIKeyHEJZOTDQNUPFED-UHFFFAOYSA-N
XLogP6.10
TPSA63.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.51
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The IUPAC name of 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine (CID 145293455) is 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine.
What is the SMILES notation for 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The canonical SMILES for 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine is C=Cc1cc(-c2nccc(NCc3ccc(-c4ccnc(C)c4)cc3)n2)ccc1N=C.
What is the InChIKey of 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
The InChIKey is HEJZOTDQNUPFED-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5/c1-4-20-16-23(9-10-24(20)27-3)26-29-14-12-25(31-26)30-17-19-5-7-21(8-6-19)22-11-13-28-18(2)15-22/h4-16H,1,3,17H2,2H3,(H,29,30,31).
What are the key properties of 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine?
2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine has a molecular weight of 405.51 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethenyl-4-(methylideneamino)phenyl]-N-[[4-(2-methyl-4-pyridinyl)phenyl]methyl]pyrimidin-4-amine is sourced from PubChem (CID 145293455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).