3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid

C22H20ClN3O2 — CID 74220971

IUPAC3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClN3O2/c23-16-4-1-3-15(13-16)21-25-19-6-2-5-18(19)22(26-21)24-17-10-7-14(8-11-17)9-12-20(27)28/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,27,28)(H,24,25,26)
InChIKeyAJHRWKYDJFPWEA-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.05
Rot. Bonds6

About 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid

3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid (PubChem CID 74220971) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid
PubChem CID74220971
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C22H20ClN3O2/c23-16-4-1-3-15(13-16)21-25-19-6-2-5-18(19)22(26-21)24-17-10-7-14(8-11-17)9-12-20(27)28/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,27,28)(H,24,25,26)
InChIKeyAJHRWKYDJFPWEA-UHFFFAOYSA-N
XLogP5.05
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid (CID 74220971) is 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid is O=C(O)CCc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
The InChIKey is AJHRWKYDJFPWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c23-16-4-1-3-15(13-16)21-25-19-6-2-5-18(19)22(26-21)24-17-10-7-14(8-11-17)9-12-20(27)28/h1,3-4,7-8,10-11,13H,2,5-6,9,12H2,(H,27,28)(H,24,25,26).
What are the key properties of 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid?
3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid has a molecular weight of 393.87 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 74220971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).