4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

C14H13N5O3S — CID 135417556

IUPAC4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2noc(CSc3nc(N)cc(=O)[nH]3)n2)cc1
InChIInChI=1S/C14H13N5O3S/c1-21-9-4-2-8(3-5-9)13-18-12(22-19-13)7-23-14-16-10(15)6-11(20)17-14/h2-6H,7H2,1H3,(H3,15,16,17,20)
InChIKeyBPALVFRSIGUUPQ-UHFFFAOYSA-N
MW331.36 g/mol
LogP1.70
Rot. Bonds5

About 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one

4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135417556) has the molecular formula C14H13N5O3S and a molecular weight of 331.36 g/mol. Its IUPAC name is 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135417556
Molecular FormulaC14H13N5O3S
Molecular Weight331.36 g/mol
Exact Mass331.07
IUPAC Name4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
SMILESCOc1ccc(-c2noc(CSc3nc(N)cc(=O)[nH]3)n2)cc1
InChIInChI=1S/C14H13N5O3S/c1-21-9-4-2-8(3-5-9)13-18-12(22-19-13)7-23-14-16-10(15)6-11(20)17-14/h2-6H,7H2,1H3,(H3,15,16,17,20)
InChIKeyBPALVFRSIGUUPQ-UHFFFAOYSA-N
XLogP1.70
TPSA119.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one (CID 135417556) is 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is COc1ccc(-c2noc(CSc3nc(N)cc(=O)[nH]3)n2)cc1.
What is the InChIKey of 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is BPALVFRSIGUUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3S/c1-21-9-4-2-8(3-5-9)13-18-12(22-19-13)7-23-14-16-10(15)6-11(20)17-14/h2-6H,7H2,1H3,(H3,15,16,17,20).
What are the key properties of 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one?
4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 331.36 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135417556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).