4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

C19H24N6O3S — CID 44588991

IUPAC4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIInChI=1S/C19H24N6O3S/c1-14-21-13-18(25(14)3)17-9-10-20-19(23-17)22-15-5-7-16(8-6-15)29(26,27)24(2)11-12-28-4/h5-10,13H,11-12H2,1-4H3,(H,20,22,23)
InChIKeyVORFQISDCVONQN-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.20
Rot. Bonds8

About 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide

4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (PubChem CID 44588991) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
PubChem CID44588991
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1
InChIInChI=1S/C19H24N6O3S/c1-14-21-13-18(25(14)3)17-9-10-20-19(23-17)22-15-5-7-16(8-6-15)29(26,27)24(2)11-12-28-4/h5-10,13H,11-12H2,1-4H3,(H,20,22,23)
InChIKeyVORFQISDCVONQN-UHFFFAOYSA-N
XLogP2.20
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide (CID 44588991) is 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is COCCN(C)S(=O)(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C)n2)cc1.
What is the InChIKey of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
The InChIKey is VORFQISDCVONQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-14-21-13-18(25(14)3)17-9-10-20-19(23-17)22-15-5-7-16(8-6-15)29(26,27)24(2)11-12-28-4/h5-10,13H,11-12H2,1-4H3,(H,20,22,23).
What are the key properties of 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide?
4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide has a molecular weight of 416.51 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,3-dimethylimidazol-4-yl)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 44588991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).