6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine

C21H21F2N3O3S — CID 58905139

IUPAC6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine
SMILESCS(=O)(=O)C1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)ccc3n2)CC1
InChIInChI=1S/C21H21F2N3O3S/c1-30(27,28)17-6-3-15(4-7-17)25-21-24-12-13-10-16(5-8-19(13)26-21)29-20-9-2-14(22)11-18(20)23/h2,5,8-12,15,17H,3-4,6-7H2,1H3,(H,24,25,26)
InChIKeyXXNIIHBHAYSSEU-UHFFFAOYSA-N
MW433.48 g/mol
LogP4.47
Rot. Bonds5

About 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine

6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine (PubChem CID 58905139) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine.

Molecular Properties

Compound Name6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine
PubChem CID58905139
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine
SMILESCS(=O)(=O)C1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)ccc3n2)CC1
InChIInChI=1S/C21H21F2N3O3S/c1-30(27,28)17-6-3-15(4-7-17)25-21-24-12-13-10-16(5-8-19(13)26-21)29-20-9-2-14(22)11-18(20)23/h2,5,8-12,15,17H,3-4,6-7H2,1H3,(H,24,25,26)
InChIKeyXXNIIHBHAYSSEU-UHFFFAOYSA-N
XLogP4.47
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine?
The IUPAC name of 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine (CID 58905139) is 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine.
What is the SMILES notation for 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine?
The canonical SMILES for 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine is CS(=O)(=O)C1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)ccc3n2)CC1.
What is the InChIKey of 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine?
The InChIKey is XXNIIHBHAYSSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-30(27,28)17-6-3-15(4-7-17)25-21-24-12-13-10-16(5-8-19(13)26-21)29-20-9-2-14(22)11-18(20)23/h2,5,8-12,15,17H,3-4,6-7H2,1H3,(H,24,25,26).
What are the key properties of 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine?
6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine has a molecular weight of 433.48 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-difluorophenoxy)-N-(4-methylsulfonylcyclohexyl)quinazolin-2-amine is sourced from PubChem (CID 58905139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).