4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde

C16H16FN3O3S — CID 155664527

IUPAC4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc(NC2CC2)c1C=O
InChIInChI=1S/C16H16FN3O3S/c1-9-7-10(17)3-6-12(9)14-13(8-21)15(18-11-4-5-11)20-16(19-14)24(2,22)23/h3,6-8,11H,4-5H2,1-2H3,(H,18,19,20)
InChIKeyZGOFJYYEKFYVTI-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.38
Rot. Bonds5

About 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde

4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde (PubChem CID 155664527) has the molecular formula C16H16FN3O3S and a molecular weight of 349.39 g/mol. Its IUPAC name is 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
PubChem CID155664527
Molecular FormulaC16H16FN3O3S
Molecular Weight349.39 g/mol
Exact Mass349.09
IUPAC Name4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde
SMILESCc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc(NC2CC2)c1C=O
InChIInChI=1S/C16H16FN3O3S/c1-9-7-10(17)3-6-12(9)14-13(8-21)15(18-11-4-5-11)20-16(19-14)24(2,22)23/h3,6-8,11H,4-5H2,1-2H3,(H,18,19,20)
InChIKeyZGOFJYYEKFYVTI-UHFFFAOYSA-N
XLogP2.38
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde (CID 155664527) is 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde is Cc1cc(F)ccc1-c1nc(S(C)(=O)=O)nc(NC2CC2)c1C=O.
What is the InChIKey of 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
The InChIKey is ZGOFJYYEKFYVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3S/c1-9-7-10(17)3-6-12(9)14-13(8-21)15(18-11-4-5-11)20-16(19-14)24(2,22)23/h3,6-8,11H,4-5H2,1-2H3,(H,18,19,20).
What are the key properties of 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde?
4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde has a molecular weight of 349.39 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-6-(4-fluoro-2-methylphenyl)-2-methylsulfonylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 155664527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).