4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde

C10H14ClN3O3S — CID 155664565

IUPAC4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCCC(C)Nc1nc(S(C)(=O)=O)nc(Cl)c1C=O
InChIInChI=1S/C10H14ClN3O3S/c1-4-6(2)12-9-7(5-15)8(11)13-10(14-9)18(3,16)17/h5-6H,4H2,1-3H3,(H,12,13,14)
InChIKeyHONHQJZBYRFPJE-UHFFFAOYSA-N
MW291.76 g/mol
LogP1.56
Rot. Bonds5

About 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde

4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde (PubChem CID 155664565) has the molecular formula C10H14ClN3O3S and a molecular weight of 291.76 g/mol. Its IUPAC name is 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde
PubChem CID155664565
Molecular FormulaC10H14ClN3O3S
Molecular Weight291.76 g/mol
Exact Mass291.04
IUPAC Name4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCCC(C)Nc1nc(S(C)(=O)=O)nc(Cl)c1C=O
InChIInChI=1S/C10H14ClN3O3S/c1-4-6(2)12-9-7(5-15)8(11)13-10(14-9)18(3,16)17/h5-6H,4H2,1-3H3,(H,12,13,14)
InChIKeyHONHQJZBYRFPJE-UHFFFAOYSA-N
XLogP1.56
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.76
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde (CID 155664565) is 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde is CCC(C)Nc1nc(S(C)(=O)=O)nc(Cl)c1C=O.
What is the InChIKey of 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde?
The InChIKey is HONHQJZBYRFPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN3O3S/c1-4-6(2)12-9-7(5-15)8(11)13-10(14-9)18(3,16)17/h5-6H,4H2,1-3H3,(H,12,13,14).
What are the key properties of 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde?
4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde has a molecular weight of 291.76 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(butan-2-ylamino)-6-chloro-2-methylsulfonylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 155664565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).