1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone

C15H16N4O — CID 95844946

IUPAC1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone
SMILESNc1nccc(C2CN(C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C15H16N4O/c16-15-17-7-6-13(18-15)12-9-19(10-12)14(20)8-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H2,16,17,18)
InChIKeyFRTROMBUPGJBCT-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.23
Rot. Bonds3

About 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone

1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone (PubChem CID 95844946) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone
PubChem CID95844946
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone
SMILESNc1nccc(C2CN(C(=O)Cc3ccccc3)C2)n1
InChIInChI=1S/C15H16N4O/c16-15-17-7-6-13(18-15)12-9-19(10-12)14(20)8-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H2,16,17,18)
InChIKeyFRTROMBUPGJBCT-UHFFFAOYSA-N
XLogP1.23
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone (CID 95844946) is 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone is Nc1nccc(C2CN(C(=O)Cc3ccccc3)C2)n1.
What is the InChIKey of 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone?
The InChIKey is FRTROMBUPGJBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c16-15-17-7-6-13(18-15)12-9-19(10-12)14(20)8-11-4-2-1-3-5-11/h1-7,12H,8-10H2,(H2,16,17,18).
What are the key properties of 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone?
1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone has a molecular weight of 268.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminopyrimidin-4-yl)azetidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 95844946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).