ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate

C20H24FN3O4S — CID 86621232

IUPACethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C20H24FN3O4S/c1-6-28-17(25)12-11-16-18(13(2)3)22-20(24(4)29(5,26)27)23-19(16)14-7-9-15(21)10-8-14/h7-13H,6H2,1-5H3/b12-11+
InChIKeyHVZAHIOXVSROKW-VAWYXSNFSA-N
MW421.49 g/mol
LogP3.38
Rot. Bonds7

About ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate

ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate (PubChem CID 86621232) has the molecular formula C20H24FN3O4S and a molecular weight of 421.49 g/mol. Its IUPAC name is ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
PubChem CID86621232
Molecular FormulaC20H24FN3O4S
Molecular Weight421.49 g/mol
Exact Mass421.15
IUPAC Nameethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C
InChIInChI=1S/C20H24FN3O4S/c1-6-28-17(25)12-11-16-18(13(2)3)22-20(24(4)29(5,26)27)23-19(16)14-7-9-15(21)10-8-14/h7-13H,6H2,1-5H3/b12-11+
InChIKeyHVZAHIOXVSROKW-VAWYXSNFSA-N
XLogP3.38
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
ethyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 46856303
ethyl 7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 68505525
ethyl (5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-hydroxy-3-oxohept-6-enoate
CID 68505526
N-[4-(4-fluorophenyl)-5-[(E,3S)-3-hydroxypent-1-enyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 59823181
ethyl (5S)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-2-enoate
CID 68956528
N-[5-[(E)-7,7-diethoxy-3,5-dihydroxyhept-1-enyl]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 174214836
tert-butyl (E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dioxohept-6-enoate;methane
CID 144775336
tert-butyl (E,2R)-2-[tert-butyl(dimethyl)silyl]oxy-6-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-4-oxohex-5-enoate
CID 73388788
ethyl (E,3R)-3-[tert-butyl(diphenyl)silyl]oxy-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-5-oxohept-6-enoate
CID 24796204
(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 ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate (CID 86621232) is ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate is CCOC(=O)/C=C/c1c(-c2ccc(F)cc2)nc(N(C)S(C)(=O)=O)nc1C(C)C.
What is the InChIKey of ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
The InChIKey is HVZAHIOXVSROKW-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24FN3O4S/c1-6-28-17(25)12-11-16-18(13(2)3)22-20(24(4)29(5,26)27)23-19(16)14-7-9-15(21)10-8-14/h7-13H,6H2,1-5H3/b12-11+.
What are the key properties of ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate?
ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate has a molecular weight of 421.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]prop-2-enoate is sourced from PubChem (CID 86621232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).