6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

C20H19N7OS — CID 53475749

IUPAC6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H19N7OS/c1-12-4-3-5-14(10-12)22-19-25-18(26-27-19)13-6-8-15(9-7-13)28-17-11-16(21)23-20(24-17)29-2/h3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27)
InChIKeyBLIKEFODNVRBFO-UHFFFAOYSA-N
MW405.49 g/mol
LogP4.41
Rot. Bonds6

About 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine

6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (PubChem CID 53475749) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
PubChem CID53475749
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine
SMILESCSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1
InChIInChI=1S/C20H19N7OS/c1-12-4-3-5-14(10-12)22-19-25-18(26-27-19)13-6-8-15(9-7-13)28-17-11-16(21)23-20(24-17)29-2/h3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27)
InChIKeyBLIKEFODNVRBFO-UHFFFAOYSA-N
XLogP4.41
TPSA114.63 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine (CID 53475749) is 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C)c4)n[nH]3)cc2)n1.
What is the InChIKey of 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
The InChIKey is BLIKEFODNVRBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-12-4-3-5-14(10-12)22-19-25-18(26-27-19)13-6-8-15(9-7-13)28-17-11-16(21)23-20(24-17)29-2/h3-11H,1-2H3,(H2,21,23,24)(H2,22,25,26,27).
What are the key properties of 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine?
6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine has a molecular weight of 405.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]-2-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 53475749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).