4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile

C18H16N4O2 — CID 118039362

IUPAC4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ncnc3occc23)ccc1C#N
InChIInChI=1S/C18H16N4O2/c1-12(2)5-7-23-16-9-14(4-3-13(16)10-19)22-17-15-6-8-24-18(15)21-11-20-17/h3-6,8-9,11H,7H2,1-2H3,(H,20,21,22)
InChIKeyYFUVHSLJKUIVFZ-UHFFFAOYSA-N
MW320.35 g/mol
LogP4.18
Rot. Bonds5

About 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile

4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile (PubChem CID 118039362) has the molecular formula C18H16N4O2 and a molecular weight of 320.35 g/mol. Its IUPAC name is 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile.

Molecular Properties

Compound Name4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile
PubChem CID118039362
Molecular FormulaC18H16N4O2
Molecular Weight320.35 g/mol
Exact Mass320.13
IUPAC Name4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile
SMILESCC(C)=CCOc1cc(Nc2ncnc3occc23)ccc1C#N
InChIInChI=1S/C18H16N4O2/c1-12(2)5-7-23-16-9-14(4-3-13(16)10-19)22-17-15-6-8-24-18(15)21-11-20-17/h3-6,8-9,11H,7H2,1-2H3,(H,20,21,22)
InChIKeyYFUVHSLJKUIVFZ-UHFFFAOYSA-N
XLogP4.18
TPSA83.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile?
The IUPAC name of 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile (CID 118039362) is 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile.
What is the SMILES notation for 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile?
The canonical SMILES for 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile is CC(C)=CCOc1cc(Nc2ncnc3occc23)ccc1C#N.
What is the InChIKey of 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile?
The InChIKey is YFUVHSLJKUIVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2/c1-12(2)5-7-23-16-9-14(4-3-13(16)10-19)22-17-15-6-8-24-18(15)21-11-20-17/h3-6,8-9,11H,7H2,1-2H3,(H,20,21,22).
What are the key properties of 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile?
4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile has a molecular weight of 320.35 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furo[2,3-d]pyrimidin-4-ylamino)-2-(3-methylbut-2-enoxy)benzonitrile is sourced from PubChem (CID 118039362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).