6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

C19H17ClN8O — CID 58624212

IUPAC6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(N)n4)cc3)n2)ccc1Cl
InChIInChI=1S/C19H17ClN8O/c1-10-8-12(4-7-14(10)20)23-19-26-17(27-28-19)11-2-5-13(6-3-11)29-16-9-15(21)24-18(22)25-16/h2-9H,1H3,(H4,21,22,24,25)(H2,23,26,27,28)
InChIKeyZYCIWRGVGROSFF-UHFFFAOYSA-N
MW408.85 g/mol
LogP3.92
Rot. Bonds5

About 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine

6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (PubChem CID 58624212) has the molecular formula C19H17ClN8O and a molecular weight of 408.85 g/mol. Its IUPAC name is 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
PubChem CID58624212
Molecular FormulaC19H17ClN8O
Molecular Weight408.85 g/mol
Exact Mass408.12
IUPAC Name6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine
SMILESCc1cc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(N)n4)cc3)n2)ccc1Cl
InChIInChI=1S/C19H17ClN8O/c1-10-8-12(4-7-14(10)20)23-19-26-17(27-28-19)11-2-5-13(6-3-11)29-16-9-15(21)24-18(22)25-16/h2-9H,1H3,(H4,21,22,24,25)(H2,23,26,27,28)
InChIKeyZYCIWRGVGROSFF-UHFFFAOYSA-N
XLogP3.92
TPSA140.65 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The IUPAC name of 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine (CID 58624212) is 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is Cc1cc(Nc2n[nH]c(-c3ccc(Oc4cc(N)nc(N)n4)cc3)n2)ccc1Cl.
What is the InChIKey of 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
The InChIKey is ZYCIWRGVGROSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN8O/c1-10-8-12(4-7-14(10)20)23-19-26-17(27-28-19)11-2-5-13(6-3-11)29-16-9-15(21)24-18(22)25-16/h2-9H,1H3,(H4,21,22,24,25)(H2,23,26,27,28).
What are the key properties of 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine?
6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine has a molecular weight of 408.85 g/mol, XLogP of 3.92, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-(4-chloro-3-methylanilino)-1H-1,2,4-triazol-5-yl]phenoxy]pyrimidine-2,4-diamine is sourced from PubChem (CID 58624212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).