[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide

C13H10N6O — CID 115266618

IUPAC[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide
SMILESCc1nc(NC#N)cc(Nc2ccc3ncoc3c2)n1
InChIInChI=1S/C13H10N6O/c1-8-17-12(15-6-14)5-13(18-8)19-9-2-3-10-11(4-9)20-7-16-10/h2-5,7H,1H3,(H2,15,17,18,19)
InChIKeyWICCEJQOCPGKOH-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.56
Rot. Bonds3

About [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide

[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide (PubChem CID 115266618) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide.

Molecular Properties

Compound Name[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide
PubChem CID115266618
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide
SMILESCc1nc(NC#N)cc(Nc2ccc3ncoc3c2)n1
InChIInChI=1S/C13H10N6O/c1-8-17-12(15-6-14)5-13(18-8)19-9-2-3-10-11(4-9)20-7-16-10/h2-5,7H,1H3,(H2,15,17,18,19)
InChIKeyWICCEJQOCPGKOH-UHFFFAOYSA-N
XLogP2.56
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-[[6-(1,3-benzoxazol-6-ylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264789
[2-methyl-6-[(5-methylfuran-2-yl)amino]pyrimidin-4-yl]cyanamide
CID 115266626
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
3-(1,3-benzoxazol-6-ylamino)-4-(3-methylanilino)cyclobut-3-ene-1,2-dione
CID 175495895
[6-(5-bromo-2-methylanilino)-2-methylpyrimidin-4-yl]cyanamide
CID 115266622
3-[[6-(4-tert-butylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877795
N-(1,3-benzoxazol-6-yl)-4-cyanopyridine-2-carboxamide
CID 115116784
4-N,6-N-bis(4-fluorophenyl)-2-methylpyrimidine-4,6-diamine
CID 112877864
4-[[6-(3-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878011
4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
CID 107794960
1,3-benzoxazol-6-amine
CID 584120
6-[(2-methyl-1,3-benzothiazol-6-yl)amino]pyridine-3-carbonitrile
CID 47150241

Frequently Asked Questions

What is the IUPAC name of [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide?
The IUPAC name of [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide (CID 115266618) is [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide.
What is the SMILES notation for [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide?
The canonical SMILES for [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide is Cc1nc(NC#N)cc(Nc2ccc3ncoc3c2)n1.
What is the InChIKey of [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide?
The InChIKey is WICCEJQOCPGKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O/c1-8-17-12(15-6-14)5-13(18-8)19-9-2-3-10-11(4-9)20-7-16-10/h2-5,7H,1H3,(H2,15,17,18,19).
What are the key properties of [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide?
[6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide has a molecular weight of 266.26 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1,3-benzoxazol-6-ylamino)-2-methylpyrimidin-4-yl]cyanamide is sourced from PubChem (CID 115266618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).