2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine

C12H15Cl2N5O — CID 44522890

IUPAC2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine
SMILESCC1(C)N=C(N)NC(NOCc2ccc(Cl)c(Cl)c2)=N1
InChIInChI=1S/C12H15Cl2N5O/c1-12(2)17-10(15)16-11(18-12)19-20-6-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyGPSQOHWXPLXAAG-UHFFFAOYSA-N
MW316.19 g/mol
LogP2.02
Rot. Bonds3

About 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine

2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine (PubChem CID 44522890) has the molecular formula C12H15Cl2N5O and a molecular weight of 316.19 g/mol. Its IUPAC name is 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine.

Molecular Properties

Compound Name2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine
PubChem CID44522890
Molecular FormulaC12H15Cl2N5O
Molecular Weight316.19 g/mol
Exact Mass315.07
IUPAC Name2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine
SMILESCC1(C)N=C(N)NC(NOCc2ccc(Cl)c(Cl)c2)=N1
InChIInChI=1S/C12H15Cl2N5O/c1-12(2)17-10(15)16-11(18-12)19-20-6-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18,19)
InChIKeyGPSQOHWXPLXAAG-UHFFFAOYSA-N
XLogP2.02
TPSA84.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.19
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine?
The IUPAC name of 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine (CID 44522890) is 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine.
What is the SMILES notation for 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine?
The canonical SMILES for 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine is CC1(C)N=C(N)NC(NOCc2ccc(Cl)c(Cl)c2)=N1.
What is the InChIKey of 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine?
The InChIKey is GPSQOHWXPLXAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N5O/c1-12(2)17-10(15)16-11(18-12)19-20-6-7-3-4-8(13)9(14)5-7/h3-5H,6H2,1-2H3,(H4,15,16,17,18,19).
What are the key properties of 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine?
2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine has a molecular weight of 316.19 g/mol, XLogP of 2.02, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(3,4-dichlorophenyl)methoxy]-4,4-dimethyl-1H-1,3,5-triazine-2,6-diamine is sourced from PubChem (CID 44522890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).