5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine

C21H25N5O3S — CID 25003116

IUPAC5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESCc1cccc(S(=O)(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)c1
InChIInChI=1S/C21H25N5O3S/c1-14-4-2-5-16(12-14)30(27,28)26-10-8-15(9-11-26)13-29-18-7-3-6-17-19(18)20(22)25-21(23)24-17/h2-7,12,15H,8-11,13H2,1H3,(H4,22,23,24,25)
InChIKeySWULWYQIEVFRET-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.58
Rot. Bonds5

About 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine

5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine (PubChem CID 25003116) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
PubChem CID25003116
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine
SMILESCc1cccc(S(=O)(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)c1
InChIInChI=1S/C21H25N5O3S/c1-14-4-2-5-16(12-14)30(27,28)26-10-8-15(9-11-26)13-29-18-7-3-6-17-19(18)20(22)25-21(23)24-17/h2-7,12,15H,8-11,13H2,1H3,(H4,22,23,24,25)
InChIKeySWULWYQIEVFRET-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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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The IUPAC name of 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine (CID 25003116) is 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The canonical SMILES for 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine is Cc1cccc(S(=O)(=O)N2CCC(COc3cccc4nc(N)nc(N)c34)CC2)c1.
What is the InChIKey of 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
The InChIKey is SWULWYQIEVFRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-14-4-2-5-16(12-14)30(27,28)26-10-8-15(9-11-26)13-29-18-7-3-6-17-19(18)20(22)25-21(23)24-17/h2-7,12,15H,8-11,13H2,1H3,(H4,22,23,24,25).
What are the key properties of 5-[[1-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine?
5-[[1-(3-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-(3-methylphenyl)sulfonylpiperidin-4-yl]methoxy]quinazoline-2,4-diamine is sourced from PubChem (CID 25003116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).