2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine

C21H20N6O2 — CID 121260591

IUPAC2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCOc1nc(N)cc(Oc2ccc(-c3n[nH]c(Cc4cccc(C)c4)n3)cc2)n1
InChIInChI=1S/C21H20N6O2/c1-13-4-3-5-14(10-13)11-18-24-20(27-26-18)15-6-8-16(9-7-15)29-19-12-17(22)23-21(25-19)28-2/h3-10,12H,11H2,1-2H3,(H2,22,23,25)(H,24,26,27)
InChIKeyFIZIKFHUDNPXJC-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.54
Rot. Bonds6

About 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine

2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine (PubChem CID 121260591) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine.

Molecular Properties

Compound Name2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine
PubChem CID121260591
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine
SMILESCOc1nc(N)cc(Oc2ccc(-c3n[nH]c(Cc4cccc(C)c4)n3)cc2)n1
InChIInChI=1S/C21H20N6O2/c1-13-4-3-5-14(10-13)11-18-24-20(27-26-18)15-6-8-16(9-7-15)29-19-12-17(22)23-21(25-19)28-2/h3-10,12H,11H2,1-2H3,(H2,22,23,25)(H,24,26,27)
InChIKeyFIZIKFHUDNPXJC-UHFFFAOYSA-N
XLogP3.54
TPSA111.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
The IUPAC name of 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine (CID 121260591) is 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine.
What is the SMILES notation for 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
The canonical SMILES for 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine is COc1nc(N)cc(Oc2ccc(-c3n[nH]c(Cc4cccc(C)c4)n3)cc2)n1.
What is the InChIKey of 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
The InChIKey is FIZIKFHUDNPXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-13-4-3-5-14(10-13)11-18-24-20(27-26-18)15-6-8-16(9-7-15)29-19-12-17(22)23-21(25-19)28-2/h3-10,12H,11H2,1-2H3,(H2,22,23,25)(H,24,26,27).
What are the key properties of 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine?
2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine has a molecular weight of 388.43 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-[4-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]phenoxy]pyrimidin-4-amine is sourced from PubChem (CID 121260591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).