acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

C30H33FN3O5PS — CID 162308398

IUPACacetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29FN3O3PS.C2H4O2/c1-20(2)26-25(19-36(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24)27(21-15-17-22(29)18-16-21)31-28(30-26)32(3)37(4,34)35;1-2(3)4/h5-18,20H,19H2,1-4H3;1H3,(H,3,4)
InChIKeyNTVKVYSBFNQVGB-UHFFFAOYSA-N
MW597.65 g/mol
LogP5.41
Rot. Bonds8

About acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide

acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (PubChem CID 162308398) has the molecular formula C30H33FN3O5PS and a molecular weight of 597.65 g/mol. Its IUPAC name is acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Nameacetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
PubChem CID162308398
Molecular FormulaC30H33FN3O5PS
Molecular Weight597.65 g/mol
Exact Mass597.19
IUPAC Nameacetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
SMILESCC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29FN3O3PS.C2H4O2/c1-20(2)26-25(19-36(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24)27(21-15-17-22(29)18-16-21)31-28(30-26)32(3)37(4,34)35;1-2(3)4/h5-18,20H,19H2,1-4H3;1H3,(H,3,4)
InChIKeyNTVKVYSBFNQVGB-UHFFFAOYSA-N
XLogP5.41
TPSA117.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.65
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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
N-[5-(benzhydrylphosphanylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide;hydrobromide
CID 173139161
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
N-[4-(4-fluorophenyl)-6-propan-2-yl-5-(pyridin-2-ylsulfanylmethyl)pyrimidin-2-yl]-N-methylmethanesulfonamide
CID 46178368
N-[4-(4-fluorophenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfonylmethyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 54575554
tributyl-[[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]methyl]phosphanium bromide
CID 66631992
methyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
CID 68545130
N-[4-(4-fluorophenyl)-5-[(E)-5-methyl-3-oxohex-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 173484722
acetic acid;(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 175366983
(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
CID 58589629

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The IUPAC name of acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide (CID 162308398) is acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The canonical SMILES for acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is CC(=O)O.CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
The InChIKey is NTVKVYSBFNQVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN3O3PS.C2H4O2/c1-20(2)26-25(19-36(33,23-11-7-5-8-12-23)24-13-9-6-10-14-24)27(21-15-17-22(29)18-16-21)31-28(30-26)32(3)37(4,34)35;1-2(3)4/h5-18,20H,19H2,1-4H3;1H3,(H,3,4).
What are the key properties of acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide?
acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide has a molecular weight of 597.65 g/mol, XLogP of 5.41, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[5-(diphenylphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 162308398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).