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

C21H18ClN5O — CID 102167254

IUPAC(2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=N[C@H](c2cccc(Oc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)/t19-/m0/s1
InChIKeyYDXKQVGSUIURRL-IBGZPJMESA-N
MW391.86 g/mol
LogP4.28
Rot. Bonds4

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

(2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (PubChem CID 102167254) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
PubChem CID102167254
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name(2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine
SMILESNC1=N[C@H](c2cccc(Oc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIInChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)/t19-/m0/s1
InChIKeyYDXKQVGSUIURRL-IBGZPJMESA-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 (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The IUPAC name of (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine (CID 102167254) is (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is NC1=N[C@H](c2cccc(Oc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
The InChIKey is YDXKQVGSUIURRL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-15-9-11-16(12-10-15)27-19(25-20(23)26-21(27)24)14-5-4-8-18(13-14)28-17-6-2-1-3-7-17/h1-13,19H,(H4,23,24,25,26)/t19-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine?
(2S)-1-(4-chlorophenyl)-2-(3-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 (2S)-1-(4-chlorophenyl)-2-(3-phenoxyphenyl)-2H-1,3,5-triazine-4,6-diamine is sourced from PubChem (CID 102167254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).