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

C22H20ClN5O — CID 11188944

IUPAC1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C22H20ClN5O/c23-17-9-11-18(12-10-17)28-20(26-21(24)27-22(28)25)16-7-4-8-19(13-16)29-14-15-5-2-1-3-6-15/h1-13,20H,14H2,(H4,24,25,26,27)
InChIKeyPOJCBBWXTMJTRM-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.07
Rot. Bonds5

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

1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (PubChem CID 11188944) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
PubChem CID11188944
Molecular FormulaC22H20ClN5O
Molecular Weight405.89 g/mol
Exact Mass405.14
IUPAC Name1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C22H20ClN5O/c23-17-9-11-18(12-10-17)28-20(26-21(24)27-22(28)25)16-7-4-8-19(13-16)29-14-15-5-2-1-3-6-15/h1-13,20H,14H2,(H4,24,25,26,27)
InChIKeyPOJCBBWXTMJTRM-UHFFFAOYSA-N
XLogP4.07
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.07
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-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (CID 11188944) is 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is NC1=NC(c2cccc(OCc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is POJCBBWXTMJTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c23-17-9-11-18(12-10-17)28-20(26-21(24)27-22(28)25)16-7-4-8-19(13-16)29-14-15-5-2-1-3-6-15/h1-13,20H,14H2,(H4,24,25,26,27).
What are the key properties of 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine has a molecular weight of 405.89 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-(3-phenylmethoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 11188944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).