2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine

C14H14N4OS — CID 61370820

IUPAC2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine
SMILESCCCc1cc(Sc2nc3cc(N)ccc3o2)ncn1
InChIInChI=1S/C14H14N4OS/c1-2-3-10-7-13(17-8-16-10)20-14-18-11-6-9(15)4-5-12(11)19-14/h4-8H,2-3,15H2,1H3
InChIKeyMPYIRJCRHDOQFL-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.30
Rot. Bonds4

About 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine

2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine (PubChem CID 61370820) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine
PubChem CID61370820
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine
SMILESCCCc1cc(Sc2nc3cc(N)ccc3o2)ncn1
InChIInChI=1S/C14H14N4OS/c1-2-3-10-7-13(17-8-16-10)20-14-18-11-6-9(15)4-5-12(11)19-14/h4-8H,2-3,15H2,1H3
InChIKeyMPYIRJCRHDOQFL-UHFFFAOYSA-N
XLogP3.30
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine (CID 61370820) is 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine is CCCc1cc(Sc2nc3cc(N)ccc3o2)ncn1.
What is the InChIKey of 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine?
The InChIKey is MPYIRJCRHDOQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c1-2-3-10-7-13(17-8-16-10)20-14-18-11-6-9(15)4-5-12(11)19-14/h4-8H,2-3,15H2,1H3.
What are the key properties of 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine?
2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine has a molecular weight of 286.36 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-propylpyrimidin-4-yl)sulfanyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 61370820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).