4-cyclopropyl-5-isocyanato-2-methoxypyrimidine

C9H9N3O2 — CID 83915494

IUPAC4-cyclopropyl-5-isocyanato-2-methoxypyrimidine
SMILESCOc1ncc(N=C=O)c(C2CC2)n1
InChIInChI=1S/C9H9N3O2/c1-14-9-10-4-7(11-5-13)8(12-9)6-2-3-6/h4,6H,2-3H2,1H3
InChIKeyCDXQLSCBCBJOQM-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.33
Rot. Bonds3

About 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine

4-cyclopropyl-5-isocyanato-2-methoxypyrimidine (PubChem CID 83915494) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine.

Molecular Properties

Compound Name4-cyclopropyl-5-isocyanato-2-methoxypyrimidine
PubChem CID83915494
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name4-cyclopropyl-5-isocyanato-2-methoxypyrimidine
SMILESCOc1ncc(N=C=O)c(C2CC2)n1
InChIInChI=1S/C9H9N3O2/c1-14-9-10-4-7(11-5-13)8(12-9)6-2-3-6/h4,6H,2-3H2,1H3
InChIKeyCDXQLSCBCBJOQM-UHFFFAOYSA-N
XLogP1.33
TPSA64.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine?
The IUPAC name of 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine (CID 83915494) is 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine.
What is the SMILES notation for 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine?
The canonical SMILES for 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine is COc1ncc(N=C=O)c(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine?
The InChIKey is CDXQLSCBCBJOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-14-9-10-4-7(11-5-13)8(12-9)6-2-3-6/h4,6H,2-3H2,1H3.
What are the key properties of 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine?
4-cyclopropyl-5-isocyanato-2-methoxypyrimidine has a molecular weight of 191.19 g/mol, XLogP of 1.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-isocyanato-2-methoxypyrimidine is sourced from PubChem (CID 83915494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).