3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one

C18H20N4O2 — CID 91646541

IUPAC3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCc1ccccc1Cc1nc(Cn2cnc(C(C)C)cc2=O)no1
InChIInChI=1S/C18H20N4O2/c1-12(2)15-9-18(23)22(11-19-15)10-16-20-17(24-21-16)8-14-7-5-4-6-13(14)3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyXRQMRWJBXWADKF-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.70
Rot. Bonds5

About 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one

3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one (PubChem CID 91646541) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one
PubChem CID91646541
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one
SMILESCc1ccccc1Cc1nc(Cn2cnc(C(C)C)cc2=O)no1
InChIInChI=1S/C18H20N4O2/c1-12(2)15-9-18(23)22(11-19-15)10-16-20-17(24-21-16)8-14-7-5-4-6-13(14)3/h4-7,9,11-12H,8,10H2,1-3H3
InChIKeyXRQMRWJBXWADKF-UHFFFAOYSA-N
XLogP2.70
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
2-methyl-3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methylsulfonyl]propan-1-ol
CID 111911908
6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582051
3-[[(2R,4S)-2-(furan-2-yl)-4-methylpiperidin-1-yl]methyl]-5-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 97320008
6-chloro-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrimidin-4-one
CID 114582371
3-[(2-methylphenyl)methyl]-6-phenylpyrimidin-4-one
CID 30462724
1-methyl-5-[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyridin-2-one
CID 53156542
5-[(2-methylphenyl)methyl]-3-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 71860262
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
3-methyl-5-[(2-methylphenyl)methyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-one
CID 22334920
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
1-[1-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]ethanol
CID 110020364

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The IUPAC name of 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one (CID 91646541) is 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one is Cc1ccccc1Cc1nc(Cn2cnc(C(C)C)cc2=O)no1.
What is the InChIKey of 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
The InChIKey is XRQMRWJBXWADKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-12(2)15-9-18(23)22(11-19-15)10-16-20-17(24-21-16)8-14-7-5-4-6-13(14)3/h4-7,9,11-12H,8,10H2,1-3H3.
What are the key properties of 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one?
3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one has a molecular weight of 324.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]-6-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 91646541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).