2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine

C13H12N4O — CID 116833862

IUPAC2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine
SMILESNCC(c1ccc2ncoc2c1)c1ncccn1
InChIInChI=1S/C13H12N4O/c14-7-10(13-15-4-1-5-16-13)9-2-3-11-12(6-9)18-8-17-11/h1-6,8,10H,7,14H2
InChIKeyYDEPQSZDBYYWRK-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.71
Rot. Bonds3

About 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine

2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine (PubChem CID 116833862) has the molecular formula C13H12N4O and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine.

Molecular Properties

Compound Name2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine
PubChem CID116833862
Molecular FormulaC13H12N4O
Molecular Weight240.27 g/mol
Exact Mass240.10
IUPAC Name2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine
SMILESNCC(c1ccc2ncoc2c1)c1ncccn1
InChIInChI=1S/C13H12N4O/c14-7-10(13-15-4-1-5-16-13)9-2-3-11-12(6-9)18-8-17-11/h1-6,8,10H,7,14H2
InChIKeyYDEPQSZDBYYWRK-UHFFFAOYSA-N
XLogP1.71
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dichlorophenyl)-2-pyrimidin-2-ylethanamine
CID 75357405
2-amino-2-(1,3-benzoxazol-6-yl)ethanol
CID 82599704
6-propan-2-yl-1,3-benzoxazole
CID 21354846
2-(4-propan-2-ylphenyl)-2-pyrimidin-2-ylethanamine
CID 116833801
2-pyridin-4-yl-2-pyrimidin-2-ylethanamine
CID 116833880
2-(1,3-benzoxazol-6-yl)propan-1-ol
CID 117277502
1-(1,3-benzoxazol-6-yl)-2-sulfanylethanol
CID 116830039
3-[amino(1,3-benzoxazol-6-yl)methyl]cyclobutan-1-amine
CID 116937387
1,3-benzoxazol-6-ylmethanamine
CID 55219292
1-[3-(aminomethyl)phenyl]-1-(1,3-benzoxazol-6-yl)-N-methylmethanamine
CID 116952176
1-(1,3-benzoxazol-6-yl)-N,N-dimethylbutane-1,4-diamine
CID 116905174
1-amino-1-(1,3-benzoxazol-6-yl)propan-2-one
CID 116859715

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine?
The IUPAC name of 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine (CID 116833862) is 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine.
What is the SMILES notation for 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine?
The canonical SMILES for 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine is NCC(c1ccc2ncoc2c1)c1ncccn1.
What is the InChIKey of 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine?
The InChIKey is YDEPQSZDBYYWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O/c14-7-10(13-15-4-1-5-16-13)9-2-3-11-12(6-9)18-8-17-11/h1-6,8,10H,7,14H2.
What are the key properties of 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine?
2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine has a molecular weight of 240.27 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-6-yl)-2-pyrimidin-2-ylethanamine is sourced from PubChem (CID 116833862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).