6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

C11H12ClN5O — CID 2053611

IUPAC6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(NCc2ccco2)n1
InChIInChI=1S/C11H12ClN5O/c1-2-5-13-10-15-9(12)16-11(17-10)14-7-8-4-3-6-18-8/h2-4,6H,1,5,7H2,(H2,13,14,15,16,17)
InChIKeyPKPQGTBCCVGFAM-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.33
Rot. Bonds6

About 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine

6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (PubChem CID 2053611) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
PubChem CID2053611
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine
SMILESC=CCNc1nc(Cl)nc(NCc2ccco2)n1
InChIInChI=1S/C11H12ClN5O/c1-2-5-13-10-15-9(12)16-11(17-10)14-7-8-4-3-6-18-8/h2-4,6H,1,5,7H2,(H2,13,14,15,16,17)
InChIKeyPKPQGTBCCVGFAM-UHFFFAOYSA-N
XLogP2.33
TPSA75.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.33
H-Bond Donors ≤ 52
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 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine (CID 2053611) is 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is C=CCNc1nc(Cl)nc(NCc2ccco2)n1.
What is the InChIKey of 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
The InChIKey is PKPQGTBCCVGFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-2-5-13-10-15-9(12)16-11(17-10)14-7-8-4-3-6-18-8/h2-4,6H,1,5,7H2,(H2,13,14,15,16,17).
What are the key properties of 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine?
6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine has a molecular weight of 265.70 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-(furan-2-ylmethyl)-4-N-prop-2-enyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 2053611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).