3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid

C18H19Cl2N3O3 — CID 123719311

IUPAC3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCN1c1ncc(OCc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C18H19Cl2N3O3/c19-13-4-3-12(16(20)8-13)11-26-15-9-21-18(22-10-15)23-7-1-2-14(23)5-6-17(24)25/h3-4,8-10,14H,1-2,5-7,11H2,(H,24,25)
InChIKeyJHYISLSFNSQBSG-UHFFFAOYSA-N
MW396.27 g/mol
LogP4.20
Rot. Bonds7

About 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid

3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid (PubChem CID 123719311) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid
PubChem CID123719311
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCN1c1ncc(OCc2ccc(Cl)cc2Cl)cn1
InChIInChI=1S/C18H19Cl2N3O3/c19-13-4-3-12(16(20)8-13)11-26-15-9-21-18(22-10-15)23-7-1-2-14(23)5-6-17(24)25/h3-4,8-10,14H,1-2,5-7,11H2,(H,24,25)
InChIKeyJHYISLSFNSQBSG-UHFFFAOYSA-N
XLogP4.20
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid (CID 123719311) is 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid is O=C(O)CCC1CCCN1c1ncc(OCc2ccc(Cl)cc2Cl)cn1.
What is the InChIKey of 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is JHYISLSFNSQBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c19-13-4-3-12(16(20)8-13)11-26-15-9-21-18(22-10-15)23-7-1-2-14(23)5-6-17(24)25/h3-4,8-10,14H,1-2,5-7,11H2,(H,24,25).
What are the key properties of 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid?
3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 396.27 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 123719311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).