4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C17H13Cl2N5O3 — CID 3713136

IUPAC4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Cl)nc(Nc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C17H13Cl2N5O3/c1-25-12-4-2-9(6-11(12)18)20-16-22-15(19)23-17(24-16)21-10-3-5-13-14(7-10)27-8-26-13/h2-7H,8H2,1H3,(H2,20,21,22,23,24)
InChIKeyLIMBSGQKKIGVAU-UHFFFAOYSA-N
MW406.23 g/mol
LogP4.40
Rot. Bonds5

About 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine

4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 3713136) has the molecular formula C17H13Cl2N5O3 and a molecular weight of 406.23 g/mol. Its IUPAC name is 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID3713136
Molecular FormulaC17H13Cl2N5O3
Molecular Weight406.23 g/mol
Exact Mass405.04
IUPAC Name4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc(Nc2nc(Cl)nc(Nc3ccc4c(c3)OCO4)n2)cc1Cl
InChIInChI=1S/C17H13Cl2N5O3/c1-25-12-4-2-9(6-11(12)18)20-16-22-15(19)23-17(24-16)21-10-3-5-13-14(7-10)27-8-26-13/h2-7H,8H2,1H3,(H2,20,21,22,23,24)
InChIKeyLIMBSGQKKIGVAU-UHFFFAOYSA-N
XLogP4.40
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-N-(1,3-benzodioxol-5-yl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904323
4-N-(1,3-benzodioxol-5-ylmethyl)-2-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112892719
4-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-methoxy-1,3,5-triazin-2-amine
CID 62857159
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;ethane
CID 142875975
2-N-(1,3-benzodioxol-5-yl)-6-chloro-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
CID 3514472
N-(3-chloro-4-methoxyphenyl)-4,6-dimethylpyrimidin-2-amine
CID 734476
6-chloro-4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-1,3,5-triazine-2,4-diamine;4-N-(3-chloro-4-methoxyphenyl)-2-N-cycloheptyl-6-methyl-1,3,5-triazine-2,4-diamine
CID 157445114
6-N-(1,3-benzodioxol-5-yl)-4-N-(3,4-dimethoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878661
4-chloro-N-(3-chloro-4-methoxyphenyl)-6-[4-(4-methoxyphenyl)piperazin-1-yl]-1,3,5-triazin-2-amine
CID 1256691
6-N-(1,3-benzodioxol-5-yl)-4-N-(5-chloro-2-methoxyphenyl)-2-methylpyrimidine-4,6-diamine
CID 112878235
2-N-(1,3-benzodioxol-5-yl)-4-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905279
4-(3-amino-4-methoxyphenyl)-N-(1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 11724549

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 3713136) is 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccc(Nc2nc(Cl)nc(Nc3ccc4c(c3)OCO4)n2)cc1Cl.
What is the InChIKey of 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is LIMBSGQKKIGVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N5O3/c1-25-12-4-2-9(6-11(12)18)20-16-22-15(19)23-17(24-16)21-10-3-5-13-14(7-10)27-8-26-13/h2-7H,8H2,1H3,(H2,20,21,22,23,24).
What are the key properties of 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 406.23 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzodioxol-5-yl)-6-chloro-2-N-(3-chloro-4-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3713136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).