1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione

C17H14N6O4S — CID 136643558

IUPAC1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)o2)c(=O)[nH]1
InChIInChI=1S/C17H14N6O4S/c24-13-5-7-23(16(26)20-13)8-6-14-21-22-17(27-14)28-9-12-18-11-4-2-1-3-10(11)15(25)19-12/h1-5,7H,6,8-9H2,(H,18,19,25)(H,20,24,26)
InChIKeyGMZPAIDMGRVJLM-UHFFFAOYSA-N
MW398.40 g/mol
LogP0.69
Rot. Bonds6

About 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione

1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione (PubChem CID 136643558) has the molecular formula C17H14N6O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione
PubChem CID136643558
Molecular FormulaC17H14N6O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC Name1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione
SMILESO=c1ccn(CCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)o2)c(=O)[nH]1
InChIInChI=1S/C17H14N6O4S/c24-13-5-7-23(16(26)20-13)8-6-14-21-22-17(27-14)28-9-12-18-11-4-2-1-3-10(11)15(25)19-12/h1-5,7H,6,8-9H2,(H,18,19,25)(H,20,24,26)
InChIKeyGMZPAIDMGRVJLM-UHFFFAOYSA-N
XLogP0.69
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-[2-(2,4-dioxopyrimidin-1-yl)ethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 25284388
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135477428
2-[(2-fluorophenyl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135808810
2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135467192
2-[[5-(3,4-dimethoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3H-quinazolin-4-one
CID 135517989
2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 135519433
4-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]benzaldehyde
CID 136713861
2-[[4-(aminomethyl)phenyl]sulfanylmethyl]-3H-quinazolin-4-one
CID 136713863
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135543455
2-[(5-cyclopropyl-1-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3H-quinazolin-4-one
CID 135766712
3-(3-methoxypropyl)-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135470968
3-[(2S)-butan-2-yl]-2-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]quinazolin-4-one
CID 135766759

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione (CID 136643558) is 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione is O=c1ccn(CCc2nnc(SCc3nc4ccccc4c(=O)[nH]3)o2)c(=O)[nH]1.
What is the InChIKey of 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione?
The InChIKey is GMZPAIDMGRVJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4S/c24-13-5-7-23(16(26)20-13)8-6-14-21-22-17(27-14)28-9-12-18-11-4-2-1-3-10(11)15(25)19-12/h1-5,7H,6,8-9H2,(H,18,19,25)(H,20,24,26).
What are the key properties of 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione?
1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione has a molecular weight of 398.40 g/mol, XLogP of 0.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-[(4-oxo-3H-quinazolin-2-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethyl]pyrimidine-2,4-dione is sourced from PubChem (CID 136643558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).