6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide

C6H12ClIN4 — CID 67825338

IUPAC6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide
SMILESCCN1C(Cl)=CC(N)=[NH+]C1N.[I-]
InChIInChI=1S/C6H11ClN4.HI/c1-2-11-4(7)3-5(8)10-6(11)9;/h3,6H,2,9H2,1H3,(H2,8,10);1H
InChIKeyIHLSUUZEOPNPBY-UHFFFAOYSA-N
MW302.55 g/mol
LogP-4.91
Rot. Bonds1

About 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide

6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide (PubChem CID 67825338) has the molecular formula C6H12ClIN4 and a molecular weight of 302.55 g/mol. Its IUPAC name is 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide.

Molecular Properties

Compound Name6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide
PubChem CID67825338
Molecular FormulaC6H12ClIN4
Molecular Weight302.55 g/mol
Exact Mass301.98
IUPAC Name6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide
SMILESCCN1C(Cl)=CC(N)=[NH+]C1N.[I-]
InChIInChI=1S/C6H11ClN4.HI/c1-2-11-4(7)3-5(8)10-6(11)9;/h3,6H,2,9H2,1H3,(H2,8,10);1H
InChIKeyIHLSUUZEOPNPBY-UHFFFAOYSA-N
XLogP-4.91
TPSA69.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.55
LogP ≤ 5-4.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide?
The IUPAC name of 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide (CID 67825338) is 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide.
What is the SMILES notation for 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide?
The canonical SMILES for 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide is CCN1C(Cl)=CC(N)=[NH+]C1N.[I-].
What is the InChIKey of 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide?
The InChIKey is IHLSUUZEOPNPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11ClN4.HI/c1-2-11-4(7)3-5(8)10-6(11)9;/h3,6H,2,9H2,1H3,(H2,8,10);1H.
What are the key properties of 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide?
6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide has a molecular weight of 302.55 g/mol, XLogP of -4.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-2H-pyrimidin-3-ium-2,4-diamine iodide is sourced from PubChem (CID 67825338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).