N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide

C22H24F2N4O2S — CID 146596140

IUPACN-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide
SMILESCCCCn1cc(-c2nc(NS(C)=O)ncc2Cc2ccc(F)cc2F)cc(C)c1=O
InChIInChI=1S/C22H24F2N4O2S/c1-4-5-8-28-13-17(9-14(2)21(28)29)20-16(12-25-22(26-20)27-31(3)30)10-15-6-7-18(23)11-19(15)24/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,25,26,27)
InChIKeyZSGVJZYXXVVKAR-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.99
Rot. Bonds8

About N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide

N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide (PubChem CID 146596140) has the molecular formula C22H24F2N4O2S and a molecular weight of 446.52 g/mol. Its IUPAC name is N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide
PubChem CID146596140
Molecular FormulaC22H24F2N4O2S
Molecular Weight446.52 g/mol
Exact Mass446.16
IUPAC NameN-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide
SMILESCCCCn1cc(-c2nc(NS(C)=O)ncc2Cc2ccc(F)cc2F)cc(C)c1=O
InChIInChI=1S/C22H24F2N4O2S/c1-4-5-8-28-13-17(9-14(2)21(28)29)20-16(12-25-22(26-20)27-31(3)30)10-15-6-7-18(23)11-19(15)24/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,25,26,27)
InChIKeyZSGVJZYXXVVKAR-UHFFFAOYSA-N
XLogP3.99
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide?
The IUPAC name of N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide (CID 146596140) is N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide.
What is the SMILES notation for N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide?
The canonical SMILES for N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide is CCCCn1cc(-c2nc(NS(C)=O)ncc2Cc2ccc(F)cc2F)cc(C)c1=O.
What is the InChIKey of N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide?
The InChIKey is ZSGVJZYXXVVKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O2S/c1-4-5-8-28-13-17(9-14(2)21(28)29)20-16(12-25-22(26-20)27-31(3)30)10-15-6-7-18(23)11-19(15)24/h6-7,9,11-13H,4-5,8,10H2,1-3H3,(H,25,26,27).
What are the key properties of N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide?
N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide has a molecular weight of 446.52 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-butyl-5-methyl-6-oxo-3-pyridinyl)-5-[(2,4-difluorophenyl)methyl]pyrimidin-2-yl]methanesulfinamide is sourced from PubChem (CID 146596140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).