N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine

C24H25N7O — CID 59587976

IUPACN-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C24H25N7O/c1-2-23-26-17-31(29-23)20-8-6-19(7-9-20)27-24-25-11-10-22(28-24)18-4-3-5-21(16-18)30-12-14-32-15-13-30/h3-11,16-17H,2,12-15H2,1H3,(H,25,27,28)
InChIKeyLOFYSYORZGBHDM-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.87
Rot. Bonds6

About N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine

N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 59587976) has the molecular formula C24H25N7O and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID59587976
Molecular FormulaC24H25N7O
Molecular Weight427.51 g/mol
Exact Mass427.21
IUPAC NameN-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCCc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C24H25N7O/c1-2-23-26-17-31(29-23)20-8-6-19(7-9-20)27-24-25-11-10-22(28-24)18-4-3-5-21(16-18)30-12-14-32-15-13-30/h3-11,16-17H,2,12-15H2,1H3,(H,25,27,28)
InChIKeyLOFYSYORZGBHDM-UHFFFAOYSA-N
XLogP3.87
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 59587976) is N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is CCc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1.
What is the InChIKey of N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is LOFYSYORZGBHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O/c1-2-23-26-17-31(29-23)20-8-6-19(7-9-20)27-24-25-11-10-22(28-24)18-4-3-5-21(16-18)30-12-14-32-15-13-30/h3-11,16-17H,2,12-15H2,1H3,(H,25,27,28).
What are the key properties of N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 427.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-ethyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 59587976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).