2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid

C22H27Cl2FN4O4 — CID 141193642

IUPAC2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc(Cl)c3CC(=O)O)CC2)cc(OCC)c1F
InChIInChI=1S/C22H27Cl2FN4O4/c1-3-32-16-9-13(10-17(19(16)25)33-4-2)12-29-7-5-14(6-8-29)26-21-15(11-18(30)31)20(23)27-22(24)28-21/h9-10,14H,3-8,11-12H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyLOZWNCQQIOKFIO-UHFFFAOYSA-N
MW501.39 g/mol
LogP4.42
Rot. Bonds10

About 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid

2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid (PubChem CID 141193642) has the molecular formula C22H27Cl2FN4O4 and a molecular weight of 501.39 g/mol. Its IUPAC name is 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid
PubChem CID141193642
Molecular FormulaC22H27Cl2FN4O4
Molecular Weight501.39 g/mol
Exact Mass500.14
IUPAC Name2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid
SMILESCCOc1cc(CN2CCC(Nc3nc(Cl)nc(Cl)c3CC(=O)O)CC2)cc(OCC)c1F
InChIInChI=1S/C22H27Cl2FN4O4/c1-3-32-16-9-13(10-17(19(16)25)33-4-2)12-29-7-5-14(6-8-29)26-21-15(11-18(30)31)20(23)27-22(24)28-21/h9-10,14H,3-8,11-12H2,1-2H3,(H,30,31)(H,26,27,28)
InChIKeyLOZWNCQQIOKFIO-UHFFFAOYSA-N
XLogP4.42
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.39
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid (CID 141193642) is 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid is CCOc1cc(CN2CCC(Nc3nc(Cl)nc(Cl)c3CC(=O)O)CC2)cc(OCC)c1F.
What is the InChIKey of 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid?
The InChIKey is LOZWNCQQIOKFIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl2FN4O4/c1-3-32-16-9-13(10-17(19(16)25)33-4-2)12-29-7-5-14(6-8-29)26-21-15(11-18(30)31)20(23)27-22(24)28-21/h9-10,14H,3-8,11-12H2,1-2H3,(H,30,31)(H,26,27,28).
What are the key properties of 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid?
2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid has a molecular weight of 501.39 g/mol, XLogP of 4.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-6-[[1-[(3,5-diethoxy-4-fluorophenyl)methyl]piperidin-4-yl]amino]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 141193642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).