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

C21H18ClN3O2 — CID 74220911

IUPAC2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C21H18ClN3O2/c22-15-4-1-3-14(12-15)20-24-18-6-2-5-17(18)21(25-20)23-16-9-7-13(8-10-16)11-19(26)27/h1,3-4,7-10,12H,2,5-6,11H2,(H,26,27)(H,23,24,25)
InChIKeyJPBQAPCRHFTKGL-UHFFFAOYSA-N
MW379.85 g/mol
LogP4.66
Rot. Bonds5

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

2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid (PubChem CID 74220911) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
PubChem CID74220911
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1
InChIInChI=1S/C21H18ClN3O2/c22-15-4-1-3-14(12-15)20-24-18-6-2-5-17(18)21(25-20)23-16-9-7-13(8-10-16)11-19(26)27/h1,3-4,7-10,12H,2,5-6,11H2,(H,26,27)(H,23,24,25)
InChIKeyJPBQAPCRHFTKGL-UHFFFAOYSA-N
XLogP4.66
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.85
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid (CID 74220911) is 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid is O=C(O)Cc1ccc(Nc2nc(-c3cccc(Cl)c3)nc3c2CCC3)cc1.
What is the InChIKey of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
The InChIKey is JPBQAPCRHFTKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c22-15-4-1-3-14(12-15)20-24-18-6-2-5-17(18)21(25-20)23-16-9-7-13(8-10-16)11-19(26)27/h1,3-4,7-10,12H,2,5-6,11H2,(H,26,27)(H,23,24,25).
What are the key properties of 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid?
2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid has a molecular weight of 379.85 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chlorophenyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]phenyl]acetic acid is sourced from PubChem (CID 74220911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).