4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine

C44H48F2N10O8S2 — CID 158968468

IUPAC4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2N=C=O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)ccn1.Cc1cc(C)nc(S(N)(=O)=O)n1
InChIInChI=1S/C22H24FN5O4S.C16H15FN2O2.C6H9N3O2S/c1-12(2)17-10-16(23)11-18(15-6-7-24-19(9-15)32-5)20(17)27-21(29)28-33(30,31)22-25-13(3)8-14(4)26-22;1-10(2)13-7-12(17)8-14(16(13)19-9-20)11-4-5-18-15(6-11)21-3;1-4-3-5(2)9-6(8-4)12(7,10)11/h6-12H,1-5H3,(H2,27,28,29);4-8,10H,1-3H3;3H,1-2H3,(H2,7,10,11)
InChIKeyJNMVRWIWCJLDKH-UHFFFAOYSA-N
MW947.06 g/mol
LogP7.66
Rot. Bonds11

About 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine

4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine (PubChem CID 158968468) has the molecular formula C44H48F2N10O8S2 and a molecular weight of 947.06 g/mol. Its IUPAC name is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine.

Molecular Properties

Compound Name4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine
PubChem CID158968468
Molecular FormulaC44H48F2N10O8S2
Molecular Weight947.06 g/mol
Exact Mass946.31
IUPAC Name4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine
SMILESCOc1cc(-c2cc(F)cc(C(C)C)c2N=C=O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)ccn1.Cc1cc(C)nc(S(N)(=O)=O)n1
InChIInChI=1S/C22H24FN5O4S.C16H15FN2O2.C6H9N3O2S/c1-12(2)17-10-16(23)11-18(15-6-7-24-19(9-15)32-5)20(17)27-21(29)28-33(30,31)22-25-13(3)8-14(4)26-22;1-10(2)13-7-12(17)8-14(16(13)19-9-20)11-4-5-18-15(6-11)21-3;1-4-3-5(2)9-6(8-4)12(7,10)11/h6-12H,1-5H3,(H2,27,28,29);4-8,10H,1-3H3;3H,1-2H3,(H2,7,10,11)
InChIKeyJNMVRWIWCJLDKH-UHFFFAOYSA-N
XLogP7.66
TPSA260.66 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.06
LogP ≤ 57.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine?
The IUPAC name of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine (CID 158968468) is 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine.
What is the SMILES notation for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine?
The canonical SMILES for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine is COc1cc(-c2cc(F)cc(C(C)C)c2N=C=O)ccn1.COc1cc(-c2cc(F)cc(C(C)C)c2NC(=O)NS(=O)(=O)c2nc(C)cc(C)n2)ccn1.Cc1cc(C)nc(S(N)(=O)=O)n1.
What is the InChIKey of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine?
The InChIKey is JNMVRWIWCJLDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O4S.C16H15FN2O2.C6H9N3O2S/c1-12(2)17-10-16(23)11-18(15-6-7-24-19(9-15)32-5)20(17)27-21(29)28-33(30,31)22-25-13(3)8-14(4)26-22;1-10(2)13-7-12(17)8-14(16(13)19-9-20)11-4-5-18-15(6-11)21-3;1-4-3-5(2)9-6(8-4)12(7,10)11/h6-12H,1-5H3,(H2,27,28,29);4-8,10H,1-3H3;3H,1-2H3,(H2,7,10,11).
What are the key properties of 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine?
4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine has a molecular weight of 947.06 g/mol, XLogP of 7.66, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethylpyrimidine-2-sulfonamide;1-(4,6-dimethylpyrimidin-2-yl)sulfonyl-3-[4-fluoro-2-(2-methoxy-4-pyridinyl)-6-propan-2-ylphenyl]urea;4-(5-fluoro-2-isocyanato-3-propan-2-ylphenyl)-2-methoxypyridine is sourced from PubChem (CID 158968468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).