5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine

C20H23ClN6O — CID 112945053

IUPAC5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1nncc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H23ClN6O/c1-27(2)12-11-22-20-25-19(13-23-26-20)24-17-7-9-18(10-8-17)28-14-15-3-5-16(21)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H2,22,24,25,26)
InChIKeyCDOWAAWMHBVPKX-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.82
Rot. Bonds9

About 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine

5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine (PubChem CID 112945053) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine.

Molecular Properties

Compound Name5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
PubChem CID112945053
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
SMILESCN(C)CCNc1nncc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1
InChIInChI=1S/C20H23ClN6O/c1-27(2)12-11-22-20-25-19(13-23-26-20)24-17-7-9-18(10-8-17)28-14-15-3-5-16(21)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H2,22,24,25,26)
InChIKeyCDOWAAWMHBVPKX-UHFFFAOYSA-N
XLogP3.82
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine with MolForge

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Related Compounds

3-N-(4-chlorophenyl)-5-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944811
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(2-methylpropyl)-1,2,4-triazine-3,5-diamine
CID 112940438
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-(3-methoxypropyl)-1,2,4-triazine-3,5-diamine
CID 112943828
3-N-[4-[(4-chlorophenyl)methoxy]phenyl]-5-N-propan-2-yl-1,2,4-triazine-3,5-diamine
CID 112938867
3-N-tert-butyl-5-N-(4-phenylmethoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112959095
3-N-(4-chlorophenyl)-5-N-(4-ethylphenyl)-1,2,4-triazine-3,5-diamine
CID 112964162
5-N-(2-chlorophenyl)-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine
CID 112944991
3-N-[2-(2,4-dichlorophenyl)ethyl]-5-N-(4-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112961236
3-N-[2-(dimethylamino)ethyl]-5-N-(3-methylphenyl)-1,2,4-triazine-3,5-diamine
CID 112944967
3-N-(4-chlorophenyl)-5-N-[(4-methoxyphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112951097
5-N-(4-ethoxyphenyl)-3-N-[2-(4-methoxyphenoxy)ethyl]-1,2,4-triazine-3,5-diamine
CID 112958780
5-N-(4-ethoxyphenyl)-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948809

Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The IUPAC name of 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine (CID 112945053) is 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine.
What is the SMILES notation for 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The canonical SMILES for 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine is CN(C)CCNc1nncc(Nc2ccc(OCc3ccc(Cl)cc3)cc2)n1.
What is the InChIKey of 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
The InChIKey is CDOWAAWMHBVPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-27(2)12-11-22-20-25-19(13-23-26-20)24-17-7-9-18(10-8-17)28-14-15-3-5-16(21)6-4-15/h3-10,13H,11-12,14H2,1-2H3,(H2,22,24,25,26).
What are the key properties of 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine?
5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine has a molecular weight of 398.90 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-N-[2-(dimethylamino)ethyl]-1,2,4-triazine-3,5-diamine is sourced from PubChem (CID 112945053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).