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

C16H21FN3O5PS — CID 67357301

IUPAC[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(O)O
InChIInChI=1S/C16H21FN3O5PS/c1-10(2)14-13(9-26(21,22)23)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)27(4,24)25/h5-8,10H,9H2,1-4H3,(H2,21,22,23)
InChIKeyMJCMBTPUDFHXFJ-UHFFFAOYSA-N
MW417.40 g/mol
LogP2.48
Rot. Bonds6

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

[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid (PubChem CID 67357301) has the molecular formula C16H21FN3O5PS and a molecular weight of 417.40 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid
PubChem CID67357301
Molecular FormulaC16H21FN3O5PS
Molecular Weight417.40 g/mol
Exact Mass417.09
IUPAC Name[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid
SMILESCC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(O)O
InChIInChI=1S/C16H21FN3O5PS/c1-10(2)14-13(9-26(21,22)23)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)27(4,24)25/h5-8,10H,9H2,1-4H3,(H2,21,22,23)
InChIKeyMJCMBTPUDFHXFJ-UHFFFAOYSA-N
XLogP2.48
TPSA120.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 162308398
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
[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-[(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-[(E)-5-methyl-3-oxohex-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 173484722
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)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46178368
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid?
The IUPAC name of [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid (CID 67357301) is [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid.
What is the SMILES notation for [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid?
The canonical SMILES for [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid is CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(O)O.
What is the InChIKey of [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid?
The InChIKey is MJCMBTPUDFHXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN3O5PS/c1-10(2)14-13(9-26(21,22)23)15(11-5-7-12(17)8-6-11)19-16(18-14)20(3)27(4,24)25/h5-8,10H,9H2,1-4H3,(H2,21,22,23).
What are the key properties of [4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid?
[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methylphosphonic acid has a molecular weight of 417.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]methylphosphonic acid is sourced from PubChem (CID 67357301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).