4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

C16H18ClN3O — CID 80726064

IUPAC4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCCCCc1ccc(Nc2nc(C)nc(Cl)c2C=O)cc1
InChIInChI=1S/C16H18ClN3O/c1-3-4-5-12-6-8-13(9-7-12)20-16-14(10-21)15(17)18-11(2)19-16/h6-10H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyGXHLDWBSFLVYNJ-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.34
Rot. Bonds6

About 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde

4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80726064) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
PubChem CID80726064
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
SMILESCCCCc1ccc(Nc2nc(C)nc(Cl)c2C=O)cc1
InChIInChI=1S/C16H18ClN3O/c1-3-4-5-12-6-8-13(9-7-12)20-16-14(10-21)15(17)18-11(2)19-16/h6-10H,3-5H2,1-2H3,(H,18,19,20)
InChIKeyGXHLDWBSFLVYNJ-UHFFFAOYSA-N
XLogP4.34
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde (CID 80726064) is 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is CCCCc1ccc(Nc2nc(C)nc(Cl)c2C=O)cc1.
What is the InChIKey of 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is GXHLDWBSFLVYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-3-4-5-12-6-8-13(9-7-12)20-16-14(10-21)15(17)18-11(2)19-16/h6-10H,3-5H2,1-2H3,(H,18,19,20).
What are the key properties of 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde?
4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 303.79 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).