4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

C19H26N4O5S — CID 171990681

IUPAC4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCCc1cnc(Nc2ccc(S(=O)(=O)NC)cc2)nc1OC1COCCC1(C)O
InChIInChI=1S/C19H26N4O5S/c1-4-13-11-21-18(22-14-5-7-15(8-6-14)29(25,26)20-3)23-17(13)28-16-12-27-10-9-19(16,2)24/h5-8,11,16,20,24H,4,9-10,12H2,1-3H3,(H,21,22,23)
InChIKeyKQLNBJJXDOONCE-UHFFFAOYSA-N
MW422.51 g/mol
LogP1.61
Rot. Bonds7

About 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide

4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (PubChem CID 171990681) has the molecular formula C19H26N4O5S and a molecular weight of 422.51 g/mol. Its IUPAC name is 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
PubChem CID171990681
Molecular FormulaC19H26N4O5S
Molecular Weight422.51 g/mol
Exact Mass422.16
IUPAC Name4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
SMILESCCc1cnc(Nc2ccc(S(=O)(=O)NC)cc2)nc1OC1COCCC1(C)O
InChIInChI=1S/C19H26N4O5S/c1-4-13-11-21-18(22-14-5-7-15(8-6-14)29(25,26)20-3)23-17(13)28-16-12-27-10-9-19(16,2)24/h5-8,11,16,20,24H,4,9-10,12H2,1-3H3,(H,21,22,23)
InChIKeyKQLNBJJXDOONCE-UHFFFAOYSA-N
XLogP1.61
TPSA122.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[5-ethyl-4-[(3S,4R)-4-hydroxy-4-methyloxan-3-yl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171581942
4-[[5-ethyl-4-[(1S,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582035
4-[[4-[(3R,4S)-3-hydroxyoxepan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 169222819
4-[[7'-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]-6'-oxospiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-2'-yl]amino]-N-methylbenzenesulfonamide
CID 155181374
4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzenesulfonamide
CID 164581667
4-[[5-bromo-4-[(1R,2R)-2-hydroxycyclopentyl]oxypyrimidin-2-yl]amino]-N-(3-methyloxetan-3-yl)benzenesulfonamide
CID 171990668
4-[[4-[(1S,2R)-2-hydroxycyclopentyl]oxy-5-methylpyrimidin-2-yl]amino]-N-(trideuteriomethyl)benzenesulfonamide
CID 171582068
4-[[4-[(3S,4R)-3-hydroxyoxan-4-yl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090330
4-[[7-(cyclopropylmethyl)-5,8-dimethyl-6-oxo-7H-pteridin-2-yl]amino]-N-methylbenzenesulfonamide
CID 162477947
8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-2-[4-(oxetan-3-ylsulfonyl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 164581736
4-[[6,6-dimethyl-7-oxo-8-[(3S)-oxolan-3-yl]pyrimido[5,4-b][1,4]oxazin-2-yl]amino]benzenesulfonamide
CID 177232878
4-[[5-bromo-4-[[(3S)-oxolan-3-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891201

Frequently Asked Questions

What is the IUPAC name of 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide (CID 171990681) is 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is CCc1cnc(Nc2ccc(S(=O)(=O)NC)cc2)nc1OC1COCCC1(C)O.
What is the InChIKey of 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
The InChIKey is KQLNBJJXDOONCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O5S/c1-4-13-11-21-18(22-14-5-7-15(8-6-14)29(25,26)20-3)23-17(13)28-16-12-27-10-9-19(16,2)24/h5-8,11,16,20,24H,4,9-10,12H2,1-3H3,(H,21,22,23).
What are the key properties of 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide?
4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-ethyl-4-(4-hydroxy-4-methyloxan-3-yl)oxypyrimidin-2-yl]amino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 171990681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).