6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

C22H22N6OS — CID 42577119

IUPAC6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2c(-c3ccccc3)cc(SCc3nc(N)nc(N(C)C)n3)nc2c1
InChIInChI=1S/C22H22N6OS/c1-28(2)22-26-19(25-21(23)27-22)13-30-20-12-17(14-7-5-4-6-8-14)16-10-9-15(29-3)11-18(16)24-20/h4-12H,13H2,1-3H3,(H2,23,25,26,27)
InChIKeyQMCNXCIBPFAJQI-UHFFFAOYSA-N
MW418.53 g/mol
LogP4.04
Rot. Bonds6

About 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine

6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (PubChem CID 42577119) has the molecular formula C22H22N6OS and a molecular weight of 418.53 g/mol. Its IUPAC name is 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
PubChem CID42577119
Molecular FormulaC22H22N6OS
Molecular Weight418.53 g/mol
Exact Mass418.16
IUPAC Name6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
SMILESCOc1ccc2c(-c3ccccc3)cc(SCc3nc(N)nc(N(C)C)n3)nc2c1
InChIInChI=1S/C22H22N6OS/c1-28(2)22-26-19(25-21(23)27-22)13-30-20-12-17(14-7-5-4-6-8-14)16-10-9-15(29-3)11-18(16)24-20/h4-12H,13H2,1-3H3,(H2,23,25,26,27)
InChIKeyQMCNXCIBPFAJQI-UHFFFAOYSA-N
XLogP4.04
TPSA90.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine (CID 42577119) is 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is COc1ccc2c(-c3ccccc3)cc(SCc3nc(N)nc(N(C)C)n3)nc2c1.
What is the InChIKey of 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
The InChIKey is QMCNXCIBPFAJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6OS/c1-28(2)22-26-19(25-21(23)27-22)13-30-20-12-17(14-7-5-4-6-8-14)16-10-9-15(29-3)11-18(16)24-20/h4-12H,13H2,1-3H3,(H2,23,25,26,27).
What are the key properties of 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine?
6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine has a molecular weight of 418.53 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(7-methoxy-4-phenylquinolin-2-yl)sulfanylmethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 42577119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).