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

C23H23N7O — CID 11553394

IUPACN-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESc1cc(Cn2cncn2)cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H23N7O/c1-2-18(15-30-17-24-16-26-30)14-19(3-1)22-8-9-25-23(28-22)27-20-4-6-21(7-5-20)29-10-12-31-13-11-29/h1-9,14,16-17H,10-13,15H2,(H,25,27,28)
InChIKeyZUOKQBHDYADAEA-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.36
Rot. Bonds6

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

N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine (PubChem CID 11553394) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
PubChem CID11553394
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC NameN-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine
SMILESc1cc(Cn2cncn2)cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C23H23N7O/c1-2-18(15-30-17-24-16-26-30)14-19(3-1)22-8-9-25-23(28-22)27-20-4-6-21(7-5-20)29-10-12-31-13-11-29/h1-9,14,16-17H,10-13,15H2,(H,25,27,28)
InChIKeyZUOKQBHDYADAEA-UHFFFAOYSA-N
XLogP3.36
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The IUPAC name of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine (CID 11553394) is N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine is c1cc(Cn2cncn2)cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1.
What is the InChIKey of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
The InChIKey is ZUOKQBHDYADAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-2-18(15-30-17-24-16-26-30)14-19(3-1)22-8-9-25-23(28-22)27-20-4-6-21(7-5-20)29-10-12-31-13-11-29/h1-9,14,16-17H,10-13,15H2,(H,25,27,28).
What are the key properties of N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine?
N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine has a molecular weight of 413.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-morpholin-4-ylphenyl)-4-[3-(1,2,4-triazol-1-ylmethyl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 11553394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).