2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C20H23FN4O4 — CID 58257488

IUPAC2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3cccc(F)c3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H23FN4O4/c1-12-19(28)18(20(29)22-11-17(26)27)24-16(23-12)9-13-5-7-25(8-6-13)15-4-2-3-14(21)10-15/h2-4,10,13,28H,5-9,11H2,1H3,(H,22,29)(H,26,27)
InChIKeyXQSHXUNEOZYDSC-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.90
Rot. Bonds6

About 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257488) has the molecular formula C20H23FN4O4 and a molecular weight of 402.43 g/mol. Its IUPAC name is 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257488
Molecular FormulaC20H23FN4O4
Molecular Weight402.43 g/mol
Exact Mass402.17
IUPAC Name2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3cccc(F)c3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H23FN4O4/c1-12-19(28)18(20(29)22-11-17(26)27)24-16(23-12)9-13-5-7-25(8-6-13)15-4-2-3-14(21)10-15/h2-4,10,13,28H,5-9,11H2,1H3,(H,22,29)(H,26,27)
InChIKeyXQSHXUNEOZYDSC-UHFFFAOYSA-N
XLogP1.90
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 58257488) is 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3cccc(F)c3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is XQSHXUNEOZYDSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O4/c1-12-19(28)18(20(29)22-11-17(26)27)24-16(23-12)9-13-5-7-25(8-6-13)15-4-2-3-14(21)10-15/h2-4,10,13,28H,5-9,11H2,1H3,(H,22,29)(H,26,27).
What are the key properties of 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 402.43 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-(3-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).