2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one

C12H11N5O2S — CID 135585433

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one
SMILESCc1noc(C)c1CSc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C12H11N5O2S/c1-6-8(7(2)19-17-6)5-20-12-15-10-9(11(18)16-12)13-3-4-14-10/h3-4H,5H2,1-2H3,(H,14,15,16,18)
InChIKeySBYJNKSPNKROQD-UHFFFAOYSA-N
MW289.32 g/mol
LogP1.61
Rot. Bonds3

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one (PubChem CID 135585433) has the molecular formula C12H11N5O2S and a molecular weight of 289.32 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one
PubChem CID135585433
Molecular FormulaC12H11N5O2S
Molecular Weight289.32 g/mol
Exact Mass289.06
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one
SMILESCc1noc(C)c1CSc1nc2nccnc2c(=O)[nH]1
InChIInChI=1S/C12H11N5O2S/c1-6-8(7(2)19-17-6)5-20-12-15-10-9(11(18)16-12)13-3-4-14-10/h3-4H,5H2,1-2H3,(H,14,15,16,18)
InChIKeySBYJNKSPNKROQD-UHFFFAOYSA-N
XLogP1.61
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-pent-4-enylsulfanyl-3H-pteridin-4-one
CID 137175902
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrazin-2-amine
CID 106678730
4-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 31405143
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-benzimidazol-5-ol
CID 84617391
6-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3,7-dihydropurin-2-one
CID 71379310
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-3H-pteridin-4-one
CID 135585432
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyrimidine-4,6-diamine
CID 7570115
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-4-methyl-6-oxo-1H-pyridine-3-carbonitrile
CID 8012127
4-[(3-bromo-2-pyridinyl)sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 119041880
4-[[5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-3,5-dimethyl-1,2-oxazole
CID 35696308
4-(2,2-dimethylpropylsulfanylmethyl)-3,5-dimethyl-1,2-oxazole
CID 21060320
2-(benzylsulfanylmethyl)-3H-pteridin-4-one
CID 135536693

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one (CID 135585433) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one is Cc1noc(C)c1CSc1nc2nccnc2c(=O)[nH]1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one?
The InChIKey is SBYJNKSPNKROQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O2S/c1-6-8(7(2)19-17-6)5-20-12-15-10-9(11(18)16-12)13-3-4-14-10/h3-4H,5H2,1-2H3,(H,14,15,16,18).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one has a molecular weight of 289.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3H-pteridin-4-one is sourced from PubChem (CID 135585433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).