6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine

C19H16ClN5O3S — CID 11647637

IUPAC6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine
SMILESCn1ccc(Nc2ncnc3ccc(Oc4c(Cl)cccc4S(C)(=O)=O)cc23)n1
InChIInChI=1S/C19H16ClN5O3S/c1-25-9-8-17(24-25)23-19-13-10-12(6-7-15(13)21-11-22-19)28-18-14(20)4-3-5-16(18)29(2,26)27/h3-11H,1-2H3,(H,21,22,23,24)
InChIKeyXEUMEVOKFRYTTM-UHFFFAOYSA-N
MW429.89 g/mol
LogP3.96
Rot. Bonds5

About 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine

6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine (PubChem CID 11647637) has the molecular formula C19H16ClN5O3S and a molecular weight of 429.89 g/mol. Its IUPAC name is 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine.

Molecular Properties

Compound Name6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine
PubChem CID11647637
Molecular FormulaC19H16ClN5O3S
Molecular Weight429.89 g/mol
Exact Mass429.07
IUPAC Name6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine
SMILESCn1ccc(Nc2ncnc3ccc(Oc4c(Cl)cccc4S(C)(=O)=O)cc23)n1
InChIInChI=1S/C19H16ClN5O3S/c1-25-9-8-17(24-25)23-19-13-10-12(6-7-15(13)21-11-22-19)28-18-14(20)4-3-5-16(18)29(2,26)27/h3-11H,1-2H3,(H,21,22,23,24)
InChIKeyXEUMEVOKFRYTTM-UHFFFAOYSA-N
XLogP3.96
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
The IUPAC name of 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine (CID 11647637) is 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine.
What is the SMILES notation for 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
The canonical SMILES for 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine is Cn1ccc(Nc2ncnc3ccc(Oc4c(Cl)cccc4S(C)(=O)=O)cc23)n1.
What is the InChIKey of 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
The InChIKey is XEUMEVOKFRYTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O3S/c1-25-9-8-17(24-25)23-19-13-10-12(6-7-15(13)21-11-22-19)28-18-14(20)4-3-5-16(18)29(2,26)27/h3-11H,1-2H3,(H,21,22,23,24).
What are the key properties of 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine?
6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine has a molecular weight of 429.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-6-methylsulfonylphenoxy)-N-(1-methylpyrazol-3-yl)quinazolin-4-amine is sourced from PubChem (CID 11647637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).