[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium

C25H40FN3O2PS+ — CID 69110666

IUPAC[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium
SMILESCCC[P+](CCC)(CCC)Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C25H40FN3O2PS/c1-8-15-32(16-9-2,17-10-3)18-22-23(19(4)5)27-25(29(6)33(7,30)31)28-24(22)20-11-13-21(26)14-12-20/h11-14,19H,8-10,15-18H2,1-7H3/q+1
InChIKeyDWIFFDXZHCSPKT-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.55
Rot. Bonds12

About [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium

[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium (PubChem CID 69110666) has the molecular formula C25H40FN3O2PS+ and a molecular weight of 496.65 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium
PubChem CID69110666
Molecular FormulaC25H40FN3O2PS+
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Name[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium
SMILESCCC[P+](CCC)(CCC)Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C25H40FN3O2PS/c1-8-15-32(16-9-2,17-10-3)18-22-23(19(4)5)27-25(29(6)33(7,30)31)28-24(22)20-11-13-21(26)14-12-20/h11-14,19H,8-10,15-18H2,1-7H3/q+1
InChIKeyDWIFFDXZHCSPKT-UHFFFAOYSA-N
XLogP6.55
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide
CID 66631992
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid
CID 67357301
N-[4-(4-fluorophenyl)-5-[[methoxy(methyl)phosphoryl]oxymethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123640883
N-[4-(4-fluorophenyl)-5-(4-hydroxybut-3-enyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 89480634
N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide
CID 173139161
N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 59823181
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-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46178368
acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 162308398
ethyl (5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-2-enoate
CID 68956528
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 [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium?
The IUPAC name of [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium (CID 69110666) is [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium.
What is the SMILES notation for [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium?
The canonical SMILES for [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium is CCC[P+](CCC)(CCC)Cc1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium?
The InChIKey is DWIFFDXZHCSPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40FN3O2PS/c1-8-15-32(16-9-2,17-10-3)18-22-23(19(4)5)27-25(29(6)33(7,30)31)28-24(22)20-11-13-21(26)14-12-20/h11-14,19H,8-10,15-18H2,1-7H3/q+1.
What are the key properties of [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium?
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium has a molecular weight of 496.65 g/mol, XLogP of 6.55, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl-tripropylphosphanium is sourced from PubChem (CID 69110666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).