N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide

C22H28FN5O4S — CID 137127963

IUPACN-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
SMILES[H]/N=C(/Cc1nc(C)c(C)c(=O)[nH]1)C1CC(C)CCN1C(=O)c1cc(F)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H28FN5O4S/c1-12-7-8-28(22(30)16-10-15(23)5-6-18(16)27-33(4,31)32)19(9-12)17(24)11-20-25-14(3)13(2)21(29)26-20/h5-6,10,12,19,24,27H,7-9,11H2,1-4H3,(H,25,26,29)/b24-17-
InChIKeyDWHUMPMWGBJJID-ULJHMMPZSA-N
MW477.56 g/mol
LogP2.40
Rot. Bonds6

About N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide

N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide (PubChem CID 137127963) has the molecular formula C22H28FN5O4S and a molecular weight of 477.56 g/mol. Its IUPAC name is N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
PubChem CID137127963
Molecular FormulaC22H28FN5O4S
Molecular Weight477.56 g/mol
Exact Mass477.18
IUPAC NameN-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide
SMILES[H]/N=C(/Cc1nc(C)c(C)c(=O)[nH]1)C1CC(C)CCN1C(=O)c1cc(F)ccc1NS(C)(=O)=O
InChIInChI=1S/C22H28FN5O4S/c1-12-7-8-28(22(30)16-10-15(23)5-6-18(16)27-33(4,31)32)19(9-12)17(24)11-20-25-14(3)13(2)21(29)26-20/h5-6,10,12,19,24,27H,7-9,11H2,1-4H3,(H,25,26,29)/b24-17-
InChIKeyDWHUMPMWGBJJID-ULJHMMPZSA-N
XLogP2.40
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
The IUPAC name of N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide (CID 137127963) is N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide.
What is the SMILES notation for N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
The canonical SMILES for N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide is [H]/N=C(/Cc1nc(C)c(C)c(=O)[nH]1)C1CC(C)CCN1C(=O)c1cc(F)ccc1NS(C)(=O)=O.
What is the InChIKey of N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
The InChIKey is DWHUMPMWGBJJID-ULJHMMPZSA-N. The full InChI is InChI=1S/C22H28FN5O4S/c1-12-7-8-28(22(30)16-10-15(23)5-6-18(16)27-33(4,31)32)19(9-12)17(24)11-20-25-14(3)13(2)21(29)26-20/h5-6,10,12,19,24,27H,7-9,11H2,1-4H3,(H,25,26,29)/b24-17-.
What are the key properties of N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide?
N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide has a molecular weight of 477.56 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)ethanimidoyl]-4-methylpiperidine-1-carbonyl]-4-fluorophenyl]methanesulfonamide is sourced from PubChem (CID 137127963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).