6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

C20H20ClN5O3S — CID 32965151

IUPAC6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CSCc2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C20H20ClN5O3S/c1-27-15-5-3-2-4-14(15)23-20-25-17(24-19(22)26-20)11-30-10-12-8-13(21)18-16(9-12)28-6-7-29-18/h2-5,8-9H,6-7,10-11H2,1H3,(H3,22,23,24,25,26)
InChIKeyYVENWLSRVOLPFB-UHFFFAOYSA-N
MW445.93 g/mol
LogP4.06
Rot. Bonds7

About 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine

6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 32965151) has the molecular formula C20H20ClN5O3S and a molecular weight of 445.93 g/mol. Its IUPAC name is 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
PubChem CID32965151
Molecular FormulaC20H20ClN5O3S
Molecular Weight445.93 g/mol
Exact Mass445.10
IUPAC Name6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
SMILESCOc1ccccc1Nc1nc(N)nc(CSCc2cc(Cl)c3c(c2)OCCO3)n1
InChIInChI=1S/C20H20ClN5O3S/c1-27-15-5-3-2-4-14(15)23-20-25-17(24-19(22)26-20)11-30-10-12-8-13(21)18-16(9-12)28-6-7-29-18/h2-5,8-9H,6-7,10-11H2,1H3,(H3,22,23,24,25,26)
InChIKeyYVENWLSRVOLPFB-UHFFFAOYSA-N
XLogP4.06
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine (CID 32965151) is 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is COc1ccccc1Nc1nc(N)nc(CSCc2cc(Cl)c3c(c2)OCCO3)n1.
What is the InChIKey of 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is YVENWLSRVOLPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O3S/c1-27-15-5-3-2-4-14(15)23-20-25-17(24-19(22)26-20)11-30-10-12-8-13(21)18-16(9-12)28-6-7-29-18/h2-5,8-9H,6-7,10-11H2,1H3,(H3,22,23,24,25,26).
What are the key properties of 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine?
6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 445.93 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanylmethyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 32965151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).