2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine

C12H10N4OS — CID 55113054

IUPAC2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine
SMILESCc1nccc(Sc2nc3ccc(N)cc3o2)n1
InChIInChI=1S/C12H10N4OS/c1-7-14-5-4-11(15-7)18-12-16-9-3-2-8(13)6-10(9)17-12/h2-6H,13H2,1H3
InChIKeyPWTKDWKJUIWVFH-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.66
Rot. Bonds2

About 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine

2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine (PubChem CID 55113054) has the molecular formula C12H10N4OS and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine
PubChem CID55113054
Molecular FormulaC12H10N4OS
Molecular Weight258.31 g/mol
Exact Mass258.06
IUPAC Name2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine
SMILESCc1nccc(Sc2nc3ccc(N)cc3o2)n1
InChIInChI=1S/C12H10N4OS/c1-7-14-5-4-11(15-7)18-12-16-9-3-2-8(13)6-10(9)17-12/h2-6H,13H2,1H3
InChIKeyPWTKDWKJUIWVFH-UHFFFAOYSA-N
XLogP2.66
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

2-[(5-tert-butyl-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
CID 107875348
2-[(5-bromo-2-pyridinyl)sulfanyl]-1,3-benzoxazol-6-amine
CID 61371805
2-(5-bromopyrimidin-2-yl)sulfanyl-1,3-benzoxazol-6-amine
CID 55251491
2-(3-methylbutan-2-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 107747829
2-(2-bromophenyl)sulfanyl-1,3-benzoxazol-6-amine
CID 79883045
2-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]-5-methylbenzonitrile
CID 107931884
methyl 6-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]pyrazine-2-carboxylate
CID 66456409
2-[[5-(dimethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1,3-benzoxazol-6-amine
CID 79883182
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1,3-benzoxazol-6-amine
CID 79883506
2-(pyridin-2-ylmethylsulfanyl)-1,3-benzoxazol-6-amine
CID 61357703
1-[(6-amino-1,3-benzoxazol-2-yl)sulfanyl]propan-2-ol
CID 65279309
4-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-2-methyl-1H-pyrimidin-6-one
CID 114585563

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine?
The IUPAC name of 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine (CID 55113054) is 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine is Cc1nccc(Sc2nc3ccc(N)cc3o2)n1.
What is the InChIKey of 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine?
The InChIKey is PWTKDWKJUIWVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4OS/c1-7-14-5-4-11(15-7)18-12-16-9-3-2-8(13)6-10(9)17-12/h2-6H,13H2,1H3.
What are the key properties of 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine?
2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine has a molecular weight of 258.31 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 55113054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).