N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C18H25FN3O5PS — CID 123640883

IUPACN-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOP(C)(=O)OCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C18H25FN3O5PS/c1-12(2)16-15(11-27-28(5,23)26-4)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)29(6,24)25/h7-10,12H,11H2,1-6H3
InChIKeyLOYICDDUFGEEQA-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.79
Rot. Bonds8

About N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 123640883) has the molecular formula C18H25FN3O5PS and a molecular weight of 445.45 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID123640883
Molecular FormulaC18H25FN3O5PS
Molecular Weight445.45 g/mol
Exact Mass445.12
IUPAC NameN-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCOP(C)(=O)OCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C18H25FN3O5PS/c1-12(2)16-15(11-27-28(5,23)26-4)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)29(6,24)25/h7-10,12H,11H2,1-6H3
InChIKeyLOYICDDUFGEEQA-UHFFFAOYSA-N
XLogP3.79
TPSA98.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid
CID 67357301
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium
CID 69110666
tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide
CID 66631992
N-[4-(4-fluorophenyl)-5-(4-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 89480634
acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 162308398
N-[5-[[(2Z)-2-(6-fluoro-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 162659493
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130
4-(4-fluorophenyl)-N-methyl-6-propan-2-yl-5-prop-2-enylpyrimidin-2-amine;N-[4-(4-fluorophenyl)-6-propan-2-yl-5-prop-2-enylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 157369073
N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 54575554
N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide
CID 173139161
N-[4-(4-fluorophenyl)-5-[[(2Z)-2-(5-methyl-3-oxo-2-benzofuran-1-ylidene)ethoxy]methyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 162653249
N-[4-(4-fluorophenyl)-5-[(E)-5-methyl-3-oxohex-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 173484722

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 123640883) is N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is COP(C)(=O)OCc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is LOYICDDUFGEEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN3O5PS/c1-12(2)16-15(11-27-28(5,23)26-4)17(13-7-9-14(19)10-8-13)21-18(20-16)22(3)29(6,24)25/h7-10,12H,11H2,1-6H3.
What are the key properties of N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 445.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 123640883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).