4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde

C13H20ClN3O2 — CID 106116899

IUPAC4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCCCC(CCO)CNc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C13H20ClN3O2/c1-3-4-10(5-6-18)7-15-13-11(8-19)12(14)16-9(2)17-13/h8,10,18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyVIHHHHQPPGXHFN-UHFFFAOYSA-N
MW285.77 g/mol
LogP2.46
Rot. Bonds8

About 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 106116899) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.77 g/mol. Its IUPAC name is 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID106116899
Molecular FormulaC13H20ClN3O2
Molecular Weight285.77 g/mol
Exact Mass285.12
IUPAC Name4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCCCC(CCO)CNc1nc(C)nc(Cl)c1C=O
InChIInChI=1S/C13H20ClN3O2/c1-3-4-10(5-6-18)7-15-13-11(8-19)12(14)16-9(2)17-13/h8,10,18H,3-7H2,1-2H3,(H,15,16,17)
InChIKeyVIHHHHQPPGXHFN-UHFFFAOYSA-N
XLogP2.46
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde (CID 106116899) is 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde is CCCC(CCO)CNc1nc(C)nc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is VIHHHHQPPGXHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-3-4-10(5-6-18)7-15-13-11(8-19)12(14)16-9(2)17-13/h8,10,18H,3-7H2,1-2H3,(H,15,16,17).
What are the key properties of 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 285.77 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(2-hydroxyethyl)pentylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 106116899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).