4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde

C11H12ClN5O — CID 106196591

IUPAC4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC(C)c2ncc[nH]2)n1
InChIInChI=1S/C11H12ClN5O/c1-6(10-13-3-4-14-10)15-11-8(5-18)9(12)16-7(2)17-11/h3-6H,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyQLLIIEYPPMJJHM-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.15
Rot. Bonds4

About 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 106196591) has the molecular formula C11H12ClN5O and a molecular weight of 265.70 g/mol. Its IUPAC name is 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID106196591
Molecular FormulaC11H12ClN5O
Molecular Weight265.70 g/mol
Exact Mass265.07
IUPAC Name4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC(C)c2ncc[nH]2)n1
InChIInChI=1S/C11H12ClN5O/c1-6(10-13-3-4-14-10)15-11-8(5-18)9(12)16-7(2)17-11/h3-6H,1-2H3,(H,13,14)(H,15,16,17)
InChIKeyQLLIIEYPPMJJHM-UHFFFAOYSA-N
XLogP2.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.15
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-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde (CID 106196591) is 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NC(C)c2ncc[nH]2)n1.
What is the InChIKey of 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is QLLIIEYPPMJJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O/c1-6(10-13-3-4-14-10)15-11-8(5-18)9(12)16-7(2)17-11/h3-6H,1-2H3,(H,13,14)(H,15,16,17).
What are the key properties of 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 265.70 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[1-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 106196591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).