N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C18H24FN3O4S — CID 86305102

IUPACN-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOC(OC)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C18H24FN3O4S/c1-11(2)15-14(17(25-4)26-5)16(12-7-9-13(19)10-8-12)21-18(20-15)22(3)27(6,23)24/h7-11,17H,1-6H3
InChIKeyYIAWEBIFUARARM-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.09
Rot. Bonds7

About N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 86305102) has the molecular formula C18H24FN3O4S and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID86305102
Molecular FormulaC18H24FN3O4S
Molecular Weight397.47 g/mol
Exact Mass397.15
IUPAC NameN-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOC(OC)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C18H24FN3O4S/c1-11(2)15-14(17(25-4)26-5)16(12-7-9-13(19)10-8-12)21-18(20-15)22(3)27(6,23)24/h7-11,17H,1-6H3
InChIKeyYIAWEBIFUARARM-UHFFFAOYSA-N
XLogP3.09
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 86305102) is N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is COC(OC)c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is YIAWEBIFUARARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O4S/c1-11(2)15-14(17(25-4)26-5)16(12-7-9-13(19)10-8-12)21-18(20-15)22(3)27(6,23)24/h7-11,17H,1-6H3.
What are the key properties of N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 397.47 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 86305102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).