N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide

C21H18FN5O3S — CID 127049212

IUPACN-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(-n3c(C)nc4ccc(F)cc4c3=O)cc2)n1
InChIInChI=1S/C21H18FN5O3S/c1-12-10-13(2)24-21(23-12)26-31(29,30)17-7-5-16(6-8-17)27-14(3)25-19-9-4-15(22)11-18(19)20(27)28/h4-11H,1-3H3,(H,23,24,26)
InChIKeyNHNNSBMYVXTBHX-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.04
Rot. Bonds4

About N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide

N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide (PubChem CID 127049212) has the molecular formula C21H18FN5O3S and a molecular weight of 439.47 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide
PubChem CID127049212
Molecular FormulaC21H18FN5O3S
Molecular Weight439.47 g/mol
Exact Mass439.11
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide
SMILESCc1cc(C)nc(NS(=O)(=O)c2ccc(-n3c(C)nc4ccc(F)cc4c3=O)cc2)n1
InChIInChI=1S/C21H18FN5O3S/c1-12-10-13(2)24-21(23-12)26-31(29,30)17-7-5-16(6-8-17)27-14(3)25-19-9-4-15(22)11-18(19)20(27)28/h4-11H,1-3H3,(H,23,24,26)
InChIKeyNHNNSBMYVXTBHX-UHFFFAOYSA-N
XLogP3.04
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide (CID 127049212) is N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide is Cc1cc(C)nc(NS(=O)(=O)c2ccc(-n3c(C)nc4ccc(F)cc4c3=O)cc2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide?
The InChIKey is NHNNSBMYVXTBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN5O3S/c1-12-10-13(2)24-21(23-12)26-31(29,30)17-7-5-16(6-8-17)27-14(3)25-19-9-4-15(22)11-18(19)20(27)28/h4-11H,1-3H3,(H,23,24,26).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide?
N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide has a molecular weight of 439.47 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-4-(6-fluoro-2-methyl-4-oxoquinazolin-3-yl)benzenesulfonamide is sourced from PubChem (CID 127049212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).