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

C20H23FN4O4S — CID 58257749

IUPAC2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCSc1nc(CC2CCN(c3ccc(F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H23FN4O4S/c1-30-20-18(28)17(19(29)22-11-16(26)27)23-15(24-20)10-12-6-8-25(9-7-12)14-4-2-13(21)3-5-14/h2-5,12,28H,6-11H2,1H3,(H,22,29)(H,26,27)
InChIKeyXIMXBQBHNPDATO-UHFFFAOYSA-N
MW434.49 g/mol
LogP2.32
Rot. Bonds7

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

2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257749) has the molecular formula C20H23FN4O4S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257749
Molecular FormulaC20H23FN4O4S
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCSc1nc(CC2CCN(c3ccc(F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H23FN4O4S/c1-30-20-18(28)17(19(29)22-11-16(26)27)23-15(24-20)10-12-6-8-25(9-7-12)14-4-2-13(21)3-5-14/h2-5,12,28H,6-11H2,1H3,(H,22,29)(H,26,27)
InChIKeyXIMXBQBHNPDATO-UHFFFAOYSA-N
XLogP2.32
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257749) is 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid is CSc1nc(CC2CCN(c3ccc(F)cc3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is XIMXBQBHNPDATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4S/c1-30-20-18(28)17(19(29)22-11-16(26)27)23-15(24-20)10-12-6-8-25(9-7-12)14-4-2-13(21)3-5-14/h2-5,12,28H,6-11H2,1H3,(H,22,29)(H,26,27).
What are the key properties of 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 434.49 g/mol, XLogP of 2.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).