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

C21H25FN4O4 — CID 58257657

IUPAC2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2(C)CCN(c3ccc(F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C21H25FN4O4/c1-13-19(29)18(20(30)23-12-17(27)28)25-16(24-13)11-21(2)7-9-26(10-8-21)15-5-3-14(22)4-6-15/h3-6,29H,7-12H2,1-2H3,(H,23,30)(H,27,28)
InChIKeyJBXKRJRLKGMXBK-UHFFFAOYSA-N
MW416.45 g/mol
LogP2.29
Rot. Bonds6

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

2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257657) has the molecular formula C21H25FN4O4 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257657
Molecular FormulaC21H25FN4O4
Molecular Weight416.45 g/mol
Exact Mass416.19
IUPAC Name2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2(C)CCN(c3ccc(F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C21H25FN4O4/c1-13-19(29)18(20(30)23-12-17(27)28)25-16(24-13)11-21(2)7-9-26(10-8-21)15-5-3-14(22)4-6-15/h3-6,29H,7-12H2,1-2H3,(H,23,30)(H,27,28)
InChIKeyJBXKRJRLKGMXBK-UHFFFAOYSA-N
XLogP2.29
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257657) is 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2(C)CCN(c3ccc(F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is JBXKRJRLKGMXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4/c1-13-19(29)18(20(30)23-12-17(27)28)25-16(24-13)11-21(2)7-9-26(10-8-21)15-5-3-14(22)4-6-15/h3-6,29H,7-12H2,1-2H3,(H,23,30)(H,27,28).
What are the key properties of 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 416.45 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(4-fluorophenyl)-4-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).