ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate

C23H29FN4O4 — CID 58257496

IUPACethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2(C)CCN(c3ccc(F)cc3)CC2)nc(C)c1O
InChIInChI=1S/C23H29FN4O4/c1-4-32-19(29)14-25-22(31)20-21(30)15(2)26-18(27-20)13-23(3)9-11-28(12-10-23)17-7-5-16(24)6-8-17/h5-8,30H,4,9-14H2,1-3H3,(H,25,31)
InChIKeyILVAFARQYKGCBS-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.77
Rot. Bonds7

About ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate

ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate (PubChem CID 58257496) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
PubChem CID58257496
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Nameethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1nc(CC2(C)CCN(c3ccc(F)cc3)CC2)nc(C)c1O
InChIInChI=1S/C23H29FN4O4/c1-4-32-19(29)14-25-22(31)20-21(30)15(2)26-18(27-20)13-23(3)9-11-28(12-10-23)17-7-5-16(24)6-8-17/h5-8,30H,4,9-14H2,1-3H3,(H,25,31)
InChIKeyILVAFARQYKGCBS-UHFFFAOYSA-N
XLogP2.77
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate (CID 58257496) is ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1nc(CC2(C)CCN(c3ccc(F)cc3)CC2)nc(C)c1O.
What is the InChIKey of ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
The InChIKey is ILVAFARQYKGCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-4-32-19(29)14-25-22(31)20-21(30)15(2)26-18(27-20)13-23(3)9-11-28(12-10-23)17-7-5-16(24)6-8-17/h5-8,30H,4,9-14H2,1-3H3,(H,25,31).
What are the key properties of ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate?
ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate has a molecular weight of 444.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetate is sourced from PubChem (CID 58257496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).