5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one

C19H20N6O3 — CID 158296029

IUPAC5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one
SMILESCc1ccc([C@H](C)Cn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/C19H20N6O3/c1-12-4-6-14(7-5-12)13(2)8-25-19(27)28-15(22-25)9-24-11-21-17-16(18(24)26)23(3)10-20-17/h4-7,10-11,13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyLPRQLXBFDXYWHU-CYBMUJFWSA-N
MW380.41 g/mol
LogP1.44
Rot. Bonds5

About 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one

5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one (PubChem CID 158296029) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one
PubChem CID158296029
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one
SMILESCc1ccc([C@H](C)Cn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1
InChIInChI=1S/C19H20N6O3/c1-12-4-6-14(7-5-12)13(2)8-25-19(27)28-15(22-25)9-24-11-21-17-16(18(24)26)23(3)10-20-17/h4-7,10-11,13H,8-9H2,1-3H3/t13-/m1/s1
InChIKeyLPRQLXBFDXYWHU-CYBMUJFWSA-N
XLogP1.44
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-(4-chlorophenyl)propyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139486699
3-[(2R)-2-(4-bromophenyl)-2-fluoroethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540887
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[2-(4-propan-2-ylphenyl)ethyl]-1,3,4-oxadiazol-2-one
CID 142357972
3-[(2S)-2-fluoro-2-[6-[1-[[4-[(2R)-2-fluoro-2-naphthalen-2-ylethyl]-5-oxo-1,3,4-oxadiazol-2-yl]methyl]-7-methyl-6-oxopurin-8-yl]naphthalen-2-yl]ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134555057
3-[2-(4-methoxyphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134554963
3-[2-(4-chloro-3-methylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540747
3-[2-(4-ethynylphenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 158010615
3-[2-(4-bromo-3-chlorophenyl)ethyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540880
3-[3-(4-chlorophenyl)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540749
3-[3-(3-chlorophenoxy)cyclobutyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 134540717
3-[(1R,3R)-3-[(3Z,5E)-5-chlorohepta-1,3,5-trien-2-yl]cyclopentyl]-5-[(7-methyl-6-oxopurin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 139498756
1-(1λ3-ioda-3-oxa-2,5-diazacyclopenta-1,4-dien-4-ylmethyl)-7-methylpurin-6-one
CID 163961021

Frequently Asked Questions

What is the IUPAC name of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one (CID 158296029) is 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one is Cc1ccc([C@H](C)Cn2nc(Cn3cnc4ncn(C)c4c3=O)oc2=O)cc1.
What is the InChIKey of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one?
The InChIKey is LPRQLXBFDXYWHU-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-12-4-6-14(7-5-12)13(2)8-25-19(27)28-15(22-25)9-24-11-21-17-16(18(24)26)23(3)10-20-17/h4-7,10-11,13H,8-9H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one?
5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one has a molecular weight of 380.41 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-methyl-6-oxopurin-1-yl)methyl]-3-[(2S)-2-(4-methylphenyl)propyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 158296029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).