1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride

C12H17Cl2N5 — CID 44531613

IUPAC1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl.Cl
InChIInChI=1S/C12H16ClN5.ClH/c1-7-4-5-8(6-9(7)13)18-11(15)16-10(14)17-12(18,2)3;/h4-6H,1-3H3,(H4,14,15,16,17);1H
InChIKeyXWDBONDADPIQNL-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.26
Rot. Bonds1

About 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride

1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride (PubChem CID 44531613) has the molecular formula C12H17Cl2N5 and a molecular weight of 302.21 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
PubChem CID44531613
Molecular FormulaC12H17Cl2N5
Molecular Weight302.21 g/mol
Exact Mass301.09
IUPAC Name1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride
SMILESCc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl.Cl
InChIInChI=1S/C12H16ClN5.ClH/c1-7-4-5-8(6-9(7)13)18-11(15)16-10(14)17-12(18,2)3;/h4-6H,1-3H3,(H4,14,15,16,17);1H
InChIKeyXWDBONDADPIQNL-UHFFFAOYSA-N
XLogP2.26
TPSA80.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride (CID 44531613) is 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride is Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1Cl.Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
The InChIKey is XWDBONDADPIQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5.ClH/c1-7-4-5-8(6-9(7)13)18-11(15)16-10(14)17-12(18,2)3;/h4-6H,1-3H3,(H4,14,15,16,17);1H.
What are the key properties of 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride?
1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride has a molecular weight of 302.21 g/mol, XLogP of 2.26, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-6,6-dimethyl-1,3,5-triazine-2,4-diamine;hydrochloride is sourced from PubChem (CID 44531613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).