1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine

C21H18ClN5O — CID 11303895

IUPAC1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C21H18ClN5O/c22-15-8-10-16(11-9-15)27-19(25-20(23)26-21(27)24)14-6-12-18(13-7-14)28-17-4-2-1-3-5-17/h1-13,19H,(H4,23,24,25,26)
InChIKeySHTBKDRNGQHNDH-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.28
Rot. Bonds4

About 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine

1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (PubChem CID 11303895) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
PubChem CID11303895
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C21H18ClN5O/c22-15-8-10-16(11-9-15)27-19(25-20(23)26-21(27)24)14-6-12-18(13-7-14)28-17-4-2-1-3-5-17/h1-13,19H,(H4,23,24,25,26)
InChIKeySHTBKDRNGQHNDH-UHFFFAOYSA-N
XLogP4.28
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (CID 11303895) is 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is SHTBKDRNGQHNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-15-8-10-16(11-9-15)27-19(25-20(23)26-21(27)24)14-6-12-18(13-7-14)28-17-4-2-1-3-5-17/h1-13,19H,(H4,23,24,25,26).
What are the key properties of 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 391.86 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(4-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 11303895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).