sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate

C20H22FN2NaO5 — CID 66851742

IUPACsodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate
SMILESCC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1/C=C/CCCC(O)(O)C(=O)[O-].[Na+]
InChIInChI=1S/C20H23FN2O5.Na/c1-12(2)16-15(6-4-3-5-11-20(27,28)18(24)25)17(23-19(26)22-16)13-7-9-14(21)10-8-13;/h4,6-10,12,27-28H,3,5,11H2,1-2H3,(H,24,25)(H,22,23,26);/q;+1/p-1/b6-4+;
InChIKeyOLVXHXNOIBHWBM-CVDVRWGVSA-M
MW412.39 g/mol
LogP-1.68
Rot. Bonds8

About sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate

sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate (PubChem CID 66851742) has the molecular formula C20H22FN2NaO5 and a molecular weight of 412.39 g/mol. Its IUPAC name is sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate.

Molecular Properties

Compound Namesodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate
PubChem CID66851742
Molecular FormulaC20H22FN2NaO5
Molecular Weight412.39 g/mol
Exact Mass412.14
IUPAC Namesodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate
SMILESCC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1/C=C/CCCC(O)(O)C(=O)[O-].[Na+]
InChIInChI=1S/C20H23FN2O5.Na/c1-12(2)16-15(6-4-3-5-11-20(27,28)18(24)25)17(23-19(26)22-16)13-7-9-14(21)10-8-13;/h4,6-10,12,27-28H,3,5,11H2,1-2H3,(H,24,25)(H,22,23,26);/q;+1/p-1/b6-4+;
InChIKeyOLVXHXNOIBHWBM-CVDVRWGVSA-M
XLogP-1.68
TPSA126.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 5-1.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-2,2-dihydroxyhept-6-enoic acid
CID 74057344
[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl] trifluoromethanesulfonate
CID 11545371
5-(dimethoxymethyl)-4-(4-fluorophenyl)-6-propan-2-yl-1H-pyrimidin-2-one
CID 86305101
(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]hept-6-enoic acid
CID 58589629
ethyl (E)-7-[4-(4-fluorophenyl)-5-methyl-1-methylsulfonyl-2-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
CID 19889903
ethyl (E)-7-[1-(benzenesulfonyl)-2-(4-fluorophenyl)-4-propan-2-ylpyrrol-3-yl]-2,2-dihydroxyhept-6-enoate
CID 19889910
formaldehyde;methyl (E)-7-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-3-hydroxyhept-6-enoate
CID 143878996
2-chloro-4-(4-fluorophenyl)-6-propan-2-ylpyrimidine-5-carbaldehyde
CID 141264247
(E,3S)-7-[4-(4-fluorophenyl)-2-(methylsulfonylmethylamino)-6-propan-2-ylpyrimidin-5-yl]-2,3-dihydroxyhept-6-enoic acid
CID 122444882
7-[6-cyclopropyl-1-ethyl-4-(4-fluorophenyl)pyrazolo[3,4-b]pyridin-5-yl]-2,2-dihydroxyhept-6-enoic acid
CID 70376745
calcium bis((E,3R,5S)-7-[4-(4-fluorophenyl)-2-[(2-hydroxy-2-methylpropyl)sulfonyl-methylamino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate)
CID 71315656
sodium (E,3R,5S)-7-[2-[(3-tert-butyl-1-methylpyrazol-5-yl)amino]-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
CID 24859651

Frequently Asked Questions

What is the IUPAC name of sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate?
The IUPAC name of sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate (CID 66851742) is sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate.
What is the SMILES notation for sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate?
The canonical SMILES for sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate is CC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1/C=C/CCCC(O)(O)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate?
The InChIKey is OLVXHXNOIBHWBM-CVDVRWGVSA-M. The full InChI is InChI=1S/C20H23FN2O5.Na/c1-12(2)16-15(6-4-3-5-11-20(27,28)18(24)25)17(23-19(26)22-16)13-7-9-14(21)10-8-13;/h4,6-10,12,27-28H,3,5,11H2,1-2H3,(H,24,25)(H,22,23,26);/q;+1/p-1/b6-4+;.
What are the key properties of sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate?
sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate has a molecular weight of 412.39 g/mol, XLogP of -1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-7-[4-(4-fluorophenyl)-2-oxo-6-propan-2-yl-1H-pyrimidin-5-yl]-2,2-dihydroxyhept-6-enoate is sourced from PubChem (CID 66851742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).