2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde

C9H13ClN4O — CID 121288793

IUPAC2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde
SMILESCCCCNc1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C9H13ClN4O/c1-2-3-4-12-8-6(5-15)7(10)13-9(11)14-8/h5H,2-4H2,1H3,(H3,11,12,13,14)
InChIKeyBWDGBJODIOKMRF-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.74
Rot. Bonds5

About 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde

2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde (PubChem CID 121288793) has the molecular formula C9H13ClN4O and a molecular weight of 228.68 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde
PubChem CID121288793
Molecular FormulaC9H13ClN4O
Molecular Weight228.68 g/mol
Exact Mass228.08
IUPAC Name2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde
SMILESCCCCNc1nc(N)nc(Cl)c1C=O
InChIInChI=1S/C9H13ClN4O/c1-2-3-4-12-8-6(5-15)7(10)13-9(11)14-8/h5H,2-4H2,1H3,(H3,11,12,13,14)
InChIKeyBWDGBJODIOKMRF-UHFFFAOYSA-N
XLogP1.74
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde (CID 121288793) is 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde is CCCCNc1nc(N)nc(Cl)c1C=O.
What is the InChIKey of 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is BWDGBJODIOKMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O/c1-2-3-4-12-8-6(5-15)7(10)13-9(11)14-8/h5H,2-4H2,1H3,(H3,11,12,13,14).
What are the key properties of 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde?
2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 228.68 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 121288793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).