1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

C18H21BrClN5O — CID 134117018

IUPAC1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCc1cc(-c2ccccc2)ccc1Cl
InChIInChI=1S/C18H20ClN5O.BrH/c1-18(2)23-16(20)22-17(21)24(18)25-11-14-10-13(8-9-15(14)19)12-6-4-3-5-7-12;/h3-10H,11H2,1-2H3,(H4,20,21,22,23);1H
InChIKeyDRSHUYIWTQLTML-UHFFFAOYSA-N
MW438.76 g/mol
LogP3.70
Rot. Bonds4

About 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide

1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (PubChem CID 134117018) has the molecular formula C18H21BrClN5O and a molecular weight of 438.76 g/mol. Its IUPAC name is 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.

Molecular Properties

Compound Name1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
PubChem CID134117018
Molecular FormulaC18H21BrClN5O
Molecular Weight438.76 g/mol
Exact Mass437.06
IUPAC Name1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide
SMILESBr.CC1(C)N=C(N)N=C(N)N1OCc1cc(-c2ccccc2)ccc1Cl
InChIInChI=1S/C18H20ClN5O.BrH/c1-18(2)23-16(20)22-17(21)24(18)25-11-14-10-13(8-9-15(14)19)12-6-4-3-5-7-12;/h3-10H,11H2,1-2H3,(H4,20,21,22,23);1H
InChIKeyDRSHUYIWTQLTML-UHFFFAOYSA-N
XLogP3.70
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.76
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The IUPAC name of 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide (CID 134117018) is 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide.
What is the SMILES notation for 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The canonical SMILES for 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is Br.CC1(C)N=C(N)N=C(N)N1OCc1cc(-c2ccccc2)ccc1Cl.
What is the InChIKey of 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
The InChIKey is DRSHUYIWTQLTML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O.BrH/c1-18(2)23-16(20)22-17(21)24(18)25-11-14-10-13(8-9-15(14)19)12-6-4-3-5-7-12;/h3-10H,11H2,1-2H3,(H4,20,21,22,23);1H.
What are the key properties of 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide?
1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide has a molecular weight of 438.76 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-phenylphenyl)methoxy]-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrobromide is sourced from PubChem (CID 134117018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).