5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine

C8H12N4O — CID 89037059

IUPAC5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(N)ncc1OC
InChIInChI=1S/C8H12N4O/c1-3-4-10-7-6(13-2)5-11-8(9)12-7/h3,5H,1,4H2,2H3,(H3,9,10,11,12)
InChIKeyOCOPVOSBCLARAM-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.67
Rot. Bonds4

About 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine

5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine (PubChem CID 89037059) has the molecular formula C8H12N4O and a molecular weight of 180.21 g/mol. Its IUPAC name is 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine
PubChem CID89037059
Molecular FormulaC8H12N4O
Molecular Weight180.21 g/mol
Exact Mass180.10
IUPAC Name5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine
SMILESC=CCNc1nc(N)ncc1OC
InChIInChI=1S/C8H12N4O/c1-3-4-10-7-6(13-2)5-11-8(9)12-7/h3,5H,1,4H2,2H3,(H3,9,10,11,12)
InChIKeyOCOPVOSBCLARAM-UHFFFAOYSA-N
XLogP0.67
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine?
The IUPAC name of 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine (CID 89037059) is 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine?
The canonical SMILES for 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine is C=CCNc1nc(N)ncc1OC.
What is the InChIKey of 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine?
The InChIKey is OCOPVOSBCLARAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O/c1-3-4-10-7-6(13-2)5-11-8(9)12-7/h3,5H,1,4H2,2H3,(H3,9,10,11,12).
What are the key properties of 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine?
5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine has a molecular weight of 180.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-N-prop-2-enylpyrimidine-2,4-diamine is sourced from PubChem (CID 89037059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).