1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one

C24H28N4O4S — CID 162177016

IUPAC1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
SMILESCCOc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)CC)n3)cc2)n1
InChIInChI=1S/C24H28N4O4S/c1-5-32-23-15-25-14-19(27-23)18-9-7-17(8-10-18)13-21(29)24(3,4)20-11-12-26-22(28-20)16-33(30,31)6-2/h7-12,14-15H,5-6,13,16H2,1-4H3
InChIKeyZONFRTQNJFKOKD-UHFFFAOYSA-N
MW468.58 g/mol
LogP3.36
Rot. Bonds10

About 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one

1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one (PubChem CID 162177016) has the molecular formula C24H28N4O4S and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
PubChem CID162177016
Molecular FormulaC24H28N4O4S
Molecular Weight468.58 g/mol
Exact Mass468.18
IUPAC Name1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
SMILESCCOc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)CC)n3)cc2)n1
InChIInChI=1S/C24H28N4O4S/c1-5-32-23-15-25-14-19(27-23)18-9-7-17(8-10-18)13-21(29)24(3,4)20-11-12-26-22(28-20)16-33(30,31)6-2/h7-12,14-15H,5-6,13,16H2,1-4H3
InChIKeyZONFRTQNJFKOKD-UHFFFAOYSA-N
XLogP3.36
TPSA112.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(6-cyclopropyloxypyrazin-2-yl)phenyl]-3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one
CID 158251168
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-3-methyl-1-[4-(6-propan-2-yloxypyrazin-2-yl)phenyl]butan-2-one
CID 158561013
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[4-(5-methoxy-3-pyridinyl)phenyl]-3-methylbutan-2-one
CID 161477458
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-[2-(ethylsulfonylamino)pyrimidin-4-yl]-2-methylpropanamide
CID 139503550
N-[4-(6-ethoxypyrazin-2-yl)-2-fluorophenyl]-2-[2-(ethylsulfanylamino)pyrimidin-4-yl]-2-methylpropanamide
CID 139515541
N-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]-2-[2-(methanesulfonamido)pyrimidin-4-yl]-2-methylpropanamide
CID 139503504
2-[2-(cyclobutylsulfanylamino)pyrimidin-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
CID 139515540
ethane;5-(6-ethoxypyrazin-2-yl)pyridine-2-carboxylic acid
CID 163271094
(2R)-N-[5-(6-ethoxypyrazin-2-yl)-2-pyridinyl]-2-fluoro-2-[2-(methanesulfonamido)pyrimidin-4-yl]butanamide
CID 152706071
N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methyl-2-[2-(2-methylpropylsulfanylamino)-1,3-thiazol-4-yl]propanamide
CID 138701240
2-[2-(cyclopropylsulfonylamino)-5-methyl-1,3-thiazol-4-yl]-N-[4-(6-ethoxypyrazin-2-yl)phenyl]-2-methylpropanamide
CID 138673682
3-[2-(cyclopropylsulfonylmethyl)pyrimidin-4-yl]-1-[5-(6-ethoxypyrazin-2-yl)-3-fluoro-2-pyridinyl]pentan-2-one
CID 162211679

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
The IUPAC name of 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one (CID 162177016) is 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
The canonical SMILES for 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one is CCOc1cncc(-c2ccc(CC(=O)C(C)(C)c3ccnc(CS(=O)(=O)CC)n3)cc2)n1.
What is the InChIKey of 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
The InChIKey is ZONFRTQNJFKOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-5-32-23-15-25-14-19(27-23)18-9-7-17(8-10-18)13-21(29)24(3,4)20-11-12-26-22(28-20)16-33(30,31)6-2/h7-12,14-15H,5-6,13,16H2,1-4H3.
What are the key properties of 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one?
1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one has a molecular weight of 468.58 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-ethoxypyrazin-2-yl)phenyl]-3-[2-(ethylsulfonylmethyl)pyrimidin-4-yl]-3-methylbutan-2-one is sourced from PubChem (CID 162177016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).