1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione

C20H17N3O3 — CID 11198818

IUPAC1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione
SMILESO=C1[C@@H](Cn2ccc(=O)[nH]c2=O)[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C20H17N3O3/c24-17-11-12-22(20(26)21-17)13-16-18(14-7-3-1-4-8-14)23(19(16)25)15-9-5-2-6-10-15/h1-12,16,18H,13H2,(H,21,24,26)/t16-,18-/m0/s1
InChIKeyMIBUJJUGXPKEBO-WMZOPIPTSA-N
MW347.37 g/mol
LogP1.94
Rot. Bonds4

About 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione

1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione (PubChem CID 11198818) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione
PubChem CID11198818
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione
SMILESO=C1[C@@H](Cn2ccc(=O)[nH]c2=O)[C@H](c2ccccc2)N1c1ccccc1
InChIInChI=1S/C20H17N3O3/c24-17-11-12-22(20(26)21-17)13-16-18(14-7-3-1-4-8-14)23(19(16)25)15-9-5-2-6-10-15/h1-12,16,18H,13H2,(H,21,24,26)/t16-,18-/m0/s1
InChIKeyMIBUJJUGXPKEBO-WMZOPIPTSA-N
XLogP1.94
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione (CID 11198818) is 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione is O=C1[C@@H](Cn2ccc(=O)[nH]c2=O)[C@H](c2ccccc2)N1c1ccccc1.
What is the InChIKey of 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione?
The InChIKey is MIBUJJUGXPKEBO-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-17-11-12-22(20(26)21-17)13-16-18(14-7-3-1-4-8-14)23(19(16)25)15-9-5-2-6-10-15/h1-12,16,18H,13H2,(H,21,24,26)/t16-,18-/m0/s1.
What are the key properties of 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione?
1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione has a molecular weight of 347.37 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4R)-2-oxo-1,4-diphenylazetidin-3-yl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 11198818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).