4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine

C15H18N4O — CID 123677051

IUPAC4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILES[C-]#[N+]/C=C\Cc1c[nH]c2ncnc(OCC(C)(C)C)c12
InChIInChI=1S/C15H18N4O/c1-15(2,3)9-20-14-12-11(6-5-7-16-4)8-17-13(12)18-10-19-14/h5,7-8,10H,6,9H2,1-3H3,(H,17,18,19)/b7-5-
InChIKeyCIVRKHFYERTRAN-ALCCZGGFSA-N
MW270.34 g/mol
LogP3.36
Rot. Bonds4

About 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine

4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 123677051) has the molecular formula C15H18N4O and a molecular weight of 270.34 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID123677051
Molecular FormulaC15H18N4O
Molecular Weight270.34 g/mol
Exact Mass270.15
IUPAC Name4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine
SMILES[C-]#[N+]/C=C\Cc1c[nH]c2ncnc(OCC(C)(C)C)c12
InChIInChI=1S/C15H18N4O/c1-15(2,3)9-20-14-12-11(6-5-7-16-4)8-17-13(12)18-10-19-14/h5,7-8,10H,6,9H2,1-3H3,(H,17,18,19)/b7-5-
InChIKeyCIVRKHFYERTRAN-ALCCZGGFSA-N
XLogP3.36
TPSA55.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.34
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine (CID 123677051) is 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine is [C-]#[N+]/C=C\Cc1c[nH]c2ncnc(OCC(C)(C)C)c12.
What is the InChIKey of 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CIVRKHFYERTRAN-ALCCZGGFSA-N. The full InChI is InChI=1S/C15H18N4O/c1-15(2,3)9-20-14-12-11(6-5-7-16-4)8-17-13(12)18-10-19-14/h5,7-8,10H,6,9H2,1-3H3,(H,17,18,19)/b7-5-.
What are the key properties of 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine?
4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 270.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxy)-5-[(Z)-3-isocyanoprop-2-enyl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 123677051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).