1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one

C18H22N6O2 — CID 137341023

IUPAC1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCNc2nnc([C@H](N)Cc3ccccc3)o2)c(=O)n1
InChIInChI=1S/C18H22N6O2/c1-12-10-13(2)24(18(25)21-12)9-8-20-17-23-22-16(26-17)15(19)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11,19H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyZTYQLNGDVNMHRA-OAHLLOKOSA-N
MW354.41 g/mol
LogP1.60
Rot. Bonds7

About 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one

1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one (PubChem CID 137341023) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one.

Molecular Properties

Compound Name1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one
PubChem CID137341023
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one
SMILESCc1cc(C)n(CCNc2nnc([C@H](N)Cc3ccccc3)o2)c(=O)n1
InChIInChI=1S/C18H22N6O2/c1-12-10-13(2)24(18(25)21-12)9-8-20-17-23-22-16(26-17)15(19)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11,19H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyZTYQLNGDVNMHRA-OAHLLOKOSA-N
XLogP1.60
TPSA111.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one?
The IUPAC name of 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one (CID 137341023) is 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one.
What is the SMILES notation for 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one?
The canonical SMILES for 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one is Cc1cc(C)n(CCNc2nnc([C@H](N)Cc3ccccc3)o2)c(=O)n1.
What is the InChIKey of 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one?
The InChIKey is ZTYQLNGDVNMHRA-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12-10-13(2)24(18(25)21-12)9-8-20-17-23-22-16(26-17)15(19)11-14-6-4-3-5-7-14/h3-7,10,15H,8-9,11,19H2,1-2H3,(H,20,23)/t15-/m1/s1.
What are the key properties of 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one?
1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one has a molecular weight of 354.41 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-[(1R)-1-amino-2-phenylethyl]-1,3,4-oxadiazol-2-yl]amino]ethyl]-4,6-dimethylpyrimidin-2-one is sourced from PubChem (CID 137341023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).