2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid

C21H23N3O2 — CID 167207278

IUPAC2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc2C1
InChIInChI=1S/C21H23N3O2/c25-19(26)11-13-9-14-5-6-15(12-16(14)10-13)20-17-3-1-4-18(17)22-21(23-20)24-7-2-8-24/h5-6,12-13H,1-4,7-11H2,(H,25,26)
InChIKeySIJQDDZGENFHKO-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.03
Rot. Bonds4

About 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid

2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid (PubChem CID 167207278) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid
PubChem CID167207278
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid
SMILESO=C(O)CC1Cc2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc2C1
InChIInChI=1S/C21H23N3O2/c25-19(26)11-13-9-14-5-6-15(12-16(14)10-13)20-17-3-1-4-18(17)22-21(23-20)24-7-2-8-24/h5-6,12-13H,1-4,7-11H2,(H,25,26)
InChIKeySIJQDDZGENFHKO-UHFFFAOYSA-N
XLogP3.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid?
The IUPAC name of 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid (CID 167207278) is 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid?
The canonical SMILES for 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid is O=C(O)CC1Cc2ccc(-c3nc(N4CCC4)nc4c3CCC4)cc2C1.
What is the InChIKey of 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid?
The InChIKey is SIJQDDZGENFHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c25-19(26)11-13-9-14-5-6-15(12-16(14)10-13)20-17-3-1-4-18(17)22-21(23-20)24-7-2-8-24/h5-6,12-13H,1-4,7-11H2,(H,25,26).
What are the key properties of 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid?
2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid has a molecular weight of 349.43 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(azetidin-1-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-2-yl]acetic acid is sourced from PubChem (CID 167207278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).