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

C23H23N7O — CID 44627583

IUPACN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C23H23N7O/c1-17-25-16-30(28-17)20-7-5-19(6-8-20)26-23-24-10-9-22(27-23)18-3-2-4-21(15-18)29-11-13-31-14-12-29/h2-10,15-16H,11-14H2,1H3,(H,24,26,27)
InChIKeyYMHGDVJMGNXBIG-UHFFFAOYSA-N
MW413.49 g/mol
LogP3.61
Rot. Bonds5

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

N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (PubChem CID 44627583) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
PubChem CID44627583
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC NameN-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
SMILESCc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1
InChIInChI=1S/C23H23N7O/c1-17-25-16-30(28-17)20-7-5-19(6-8-20)26-23-24-10-9-22(27-23)18-3-2-4-21(15-18)29-11-13-31-14-12-29/h2-10,15-16H,11-14H2,1H3,(H,24,26,27)
InChIKeyYMHGDVJMGNXBIG-UHFFFAOYSA-N
XLogP3.61
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine (CID 44627583) is N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is Cc1ncn(-c2ccc(Nc3nccc(-c4cccc(N5CCOCC5)c4)n3)cc2)n1.
What is the InChIKey of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
The InChIKey is YMHGDVJMGNXBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-17-25-16-30(28-17)20-7-5-19(6-8-20)26-23-24-10-9-22(27-23)18-3-2-4-21(15-18)29-11-13-31-14-12-29/h2-10,15-16H,11-14H2,1H3,(H,24,26,27).
What are the key properties of N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine?
N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine has a molecular weight of 413.49 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-(3-morpholin-4-ylphenyl)pyrimidin-2-amine is sourced from PubChem (CID 44627583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).