N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine

C20H13N5OS — CID 71233803

IUPACN-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine
SMILESc1ccc(-c2ccnc(Nc3ccc4nc(-c5cccs5)oc4c3)n2)nc1
InChIInChI=1S/C20H13N5OS/c1-2-9-21-14(4-1)15-8-10-22-20(25-15)23-13-6-7-16-17(12-13)26-19(24-16)18-5-3-11-27-18/h1-12H,(H,22,23,25)
InChIKeyDKGDQZZRSFHJEE-UHFFFAOYSA-N
MW371.43 g/mol
LogP5.15
Rot. Bonds4

About N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine

N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine (PubChem CID 71233803) has the molecular formula C20H13N5OS and a molecular weight of 371.43 g/mol. Its IUPAC name is N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine.

Molecular Properties

Compound NameN-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine
PubChem CID71233803
Molecular FormulaC20H13N5OS
Molecular Weight371.43 g/mol
Exact Mass371.08
IUPAC NameN-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine
SMILESc1ccc(-c2ccnc(Nc3ccc4nc(-c5cccs5)oc4c3)n2)nc1
InChIInChI=1S/C20H13N5OS/c1-2-9-21-14(4-1)15-8-10-22-20(25-15)23-13-6-7-16-17(12-13)26-19(24-16)18-5-3-11-27-18/h1-12H,(H,22,23,25)
InChIKeyDKGDQZZRSFHJEE-UHFFFAOYSA-N
XLogP5.15
TPSA76.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.43
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine?
The IUPAC name of N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine (CID 71233803) is N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine.
What is the SMILES notation for N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine?
The canonical SMILES for N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine is c1ccc(-c2ccnc(Nc3ccc4nc(-c5cccs5)oc4c3)n2)nc1.
What is the InChIKey of N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine?
The InChIKey is DKGDQZZRSFHJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13N5OS/c1-2-9-21-14(4-1)15-8-10-22-20(25-15)23-13-6-7-16-17(12-13)26-19(24-16)18-5-3-11-27-18/h1-12H,(H,22,23,25).
What are the key properties of N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine?
N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine has a molecular weight of 371.43 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-pyridin-2-ylpyrimidin-2-yl)-2-thiophen-2-yl-1,3-benzoxazol-6-amine is sourced from PubChem (CID 71233803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).