2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide

C9H9N5OS — CID 107551920

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(Sc2nc(C)co2)n1
InChIInChI=1S/C9H9N5OS/c1-5-4-15-9(13-5)16-8-12-3-2-6(14-8)7(10)11/h2-4H,1H3,(H3,10,11)
InChIKeyQCOFVTLEGIDHOL-UHFFFAOYSA-N
MW235.27 g/mol
LogP1.21
Rot. Bonds3

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide (PubChem CID 107551920) has the molecular formula C9H9N5OS and a molecular weight of 235.27 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide
PubChem CID107551920
Molecular FormulaC9H9N5OS
Molecular Weight235.27 g/mol
Exact Mass235.05
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(Sc2nc(C)co2)n1
InChIInChI=1S/C9H9N5OS/c1-5-4-15-9(13-5)16-8-12-3-2-6(14-8)7(10)11/h2-4H,1H3,(H3,10,11)
InChIKeyQCOFVTLEGIDHOL-UHFFFAOYSA-N
XLogP1.21
TPSA101.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide (CID 107551920) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1ccnc(Sc2nc(C)co2)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide?
The InChIKey is QCOFVTLEGIDHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N5OS/c1-5-4-15-9(13-5)16-8-12-3-2-6(14-8)7(10)11/h2-4H,1H3,(H3,10,11).
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide has a molecular weight of 235.27 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidine-4-carboximidamide is sourced from PubChem (CID 107551920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).