2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile

C13H10N6O — CID 115264789

IUPAC2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Nc2ccc3ncoc3c2)ncn1
InChIInChI=1S/C13H10N6O/c14-3-4-15-12-6-13(17-7-16-12)19-9-1-2-10-11(5-9)20-8-18-10/h1-2,5-8H,4H2,(H2,15,16,17,19)
InChIKeyLQLWCHOEGLXVEX-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.30
Rot. Bonds4

About 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile

2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile (PubChem CID 115264789) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile
PubChem CID115264789
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile
SMILESN#CCNc1cc(Nc2ccc3ncoc3c2)ncn1
InChIInChI=1S/C13H10N6O/c14-3-4-15-12-6-13(17-7-16-12)19-9-1-2-10-11(5-9)20-8-18-10/h1-2,5-8H,4H2,(H2,15,16,17,19)
InChIKeyLQLWCHOEGLXVEX-UHFFFAOYSA-N
XLogP2.30
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-(pyridin-4-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264796
[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide
CID 115266618
4-N-(1,3-benzoxazol-6-ylmethyl)-6-N-ethylpyrimidine-4,6-diamine
CID 115265690
2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264794
2-[[6-[(5-bromothiophen-2-yl)amino]pyrimidin-4-yl]amino]acetonitrile
CID 115264778
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
2-[[6-(5-bromo-2-fluoroanilino)pyrimidin-4-yl]amino]acetonitrile
CID 115264792
N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine
CID 135380621
2-[[6-[(3-bromophenyl)methylamino]pyrimidin-4-yl]amino]acetonitrile
CID 115264865
6-N-ethyl-4-N-quinolin-6-ylpyrimidine-4,6-diamine
CID 80832323
4-N-(4-tert-butylphenyl)-6-N-[2-(dimethylamino)ethyl]pyrimidine-4,6-diamine
CID 112857465
3-[[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]amino]benzonitrile
CID 112857543

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile (CID 115264789) is 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile is N#CCNc1cc(Nc2ccc3ncoc3c2)ncn1.
What is the InChIKey of 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile?
The InChIKey is LQLWCHOEGLXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O/c14-3-4-15-12-6-13(17-7-16-12)19-9-1-2-10-11(5-9)20-8-18-10/h1-2,5-8H,4H2,(H2,15,16,17,19).
What are the key properties of 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile?
2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile has a molecular weight of 266.26 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile is sourced from PubChem (CID 115264789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).