5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine

C21H25N5O3S — CID 25003115

IUPAC5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESCc1ccccc1S(=O)(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1
InChIInChI=1S/C21H25N5O3S/c1-14-5-2-3-8-18(14)30(27,28)26-11-9-15(10-12-26)13-29-17-7-4-6-16-19(17)20(22)25-21(23)24-16/h2-8,15H,9-13H2,1H3,(H4,22,23,24,25)
InChIKeyDSQFTQQXWXHUGR-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.58
Rot. Bonds5

About 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine

5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 25003115) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID25003115
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESCc1ccccc1S(=O)(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1
InChIInChI=1S/C21H25N5O3S/c1-14-5-2-3-8-18(14)30(27,28)26-11-9-15(10-12-26)13-29-17-7-4-6-16-19(17)20(22)25-21(23)24-16/h2-8,15H,9-13H2,1H3,(H4,22,23,24,25)
InChIKeyDSQFTQQXWXHUGR-UHFFFAOYSA-N
XLogP2.58
TPSA124.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2824489
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CID 4106338
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CID 11957831
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CID 25003845
CID 25003845
CID 44242593
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CID 50997768
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CID 25003843
CID 25003843

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine (CID 25003115) is 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine is Cc1ccccc1S(=O)(=O)N1CCC(COc2cccc3nc(N)nc(N)c23)CC1.
What is the InChIKey of 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is DSQFTQQXWXHUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-5-2-3-8-18(14)30(27,28)26-11-9-15(10-12-26)13-29-17-7-4-6-16-19(17)20(22)25-21(23)24-16/h2-8,15H,9-13H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine has a molecular weight of 427.53 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 25003115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).