2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde

C10H9N3O2S — CID 106926411

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Sc2ncc(C=O)cn2)oc1C
InChIInChI=1S/C10H9N3O2S/c1-6-7(2)15-10(13-6)16-9-11-3-8(5-14)4-12-9/h3-5H,1-2H3
InChIKeyBOIXJNKTUGOOHT-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.05
Rot. Bonds3

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde

2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde (PubChem CID 106926411) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
PubChem CID106926411
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
SMILESCc1nc(Sc2ncc(C=O)cn2)oc1C
InChIInChI=1S/C10H9N3O2S/c1-6-7(2)15-10(13-6)16-9-11-3-8(5-14)4-12-9/h3-5H,1-2H3
InChIKeyBOIXJNKTUGOOHT-UHFFFAOYSA-N
XLogP2.05
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[5-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-2-pyridinyl]methanamine
CID 106923770
2-(2-methylpropylsulfanyl)pyrimidine-5-carbaldehyde
CID 6484669
N-[[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 106926747
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde
CID 113388625
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N'-hydroxypyrimidine-4-carboximidamide
CID 136986849
2-[(3-bromo-4-pyridinyl)sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106924225
2-[(3,5-dibromo-2-pyridinyl)sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106924228
[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-5-methylpyrimidin-2-yl]hydrazine
CID 106928882
1-[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-pyridinyl]propan-2-amine
CID 106927161
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)sulfanyl]-4,5-dimethyl-1,3-oxazole
CID 106923542
1-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]phenyl]ethanone
CID 106923049
N-[[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-pyridinyl]methyl]-2-methoxyethanamine
CID 106926746

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde (CID 106926411) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde is Cc1nc(Sc2ncc(C=O)cn2)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
The InChIKey is BOIXJNKTUGOOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c1-6-7(2)15-10(13-6)16-9-11-3-8(5-14)4-12-9/h3-5H,1-2H3.
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde has a molecular weight of 235.27 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 106926411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).