6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine

C7H9ClN4 — CID 11600794

IUPAC6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine
SMILESC=CCNc1c(N)ncnc1Cl
InChIInChI=1S/C7H9ClN4/c1-2-3-10-5-6(8)11-4-12-7(5)9/h2,4,10H,1,3H2,(H2,9,11,12)
InChIKeyGFHVMBJJNKIDPG-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.31
Rot. Bonds3

About 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine

6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine (PubChem CID 11600794) has the molecular formula C7H9ClN4 and a molecular weight of 184.63 g/mol. Its IUPAC name is 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine
PubChem CID11600794
Molecular FormulaC7H9ClN4
Molecular Weight184.63 g/mol
Exact Mass184.05
IUPAC Name6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine
SMILESC=CCNc1c(N)ncnc1Cl
InChIInChI=1S/C7H9ClN4/c1-2-3-10-5-6(8)11-4-12-7(5)9/h2,4,10H,1,3H2,(H2,9,11,12)
InChIKeyGFHVMBJJNKIDPG-UHFFFAOYSA-N
XLogP1.31
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-5-N-prop-2-enylpyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine (CID 11600794) is 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine is C=CCNc1c(N)ncnc1Cl.
What is the InChIKey of 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine?
The InChIKey is GFHVMBJJNKIDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4/c1-2-3-10-5-6(8)11-4-12-7(5)9/h2,4,10H,1,3H2,(H2,9,11,12).
What are the key properties of 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine?
6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine has a molecular weight of 184.63 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-N-prop-2-enylpyrimidine-4,5-diamine is sourced from PubChem (CID 11600794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).