4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde

C12H12ClN3OS — CID 80726659

IUPAC4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC(C)c2ccsc2)n1
InChIInChI=1S/C12H12ClN3OS/c1-7(9-3-4-18-6-9)14-12-10(5-17)11(13)15-8(2)16-12/h3-7H,1-2H3,(H,14,15,16)
InChIKeyDLUZSYILYMEHBD-UHFFFAOYSA-N
MW281.77 g/mol
LogP3.49
Rot. Bonds4

About 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde (PubChem CID 80726659) has the molecular formula C12H12ClN3OS and a molecular weight of 281.77 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde
PubChem CID80726659
Molecular FormulaC12H12ClN3OS
Molecular Weight281.77 g/mol
Exact Mass281.04
IUPAC Name4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NC(C)c2ccsc2)n1
InChIInChI=1S/C12H12ClN3OS/c1-7(9-3-4-18-6-9)14-12-10(5-17)11(13)15-8(2)16-12/h3-7H,1-2H3,(H,14,15,16)
InChIKeyDLUZSYILYMEHBD-UHFFFAOYSA-N
XLogP3.49
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.77
LogP ≤ 53.49
H-Bond Donors ≤ 51
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-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde (CID 80726659) is 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NC(C)c2ccsc2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde?
The InChIKey is DLUZSYILYMEHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3OS/c1-7(9-3-4-18-6-9)14-12-10(5-17)11(13)15-8(2)16-12/h3-7H,1-2H3,(H,14,15,16).
What are the key properties of 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde has a molecular weight of 281.77 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methyl-6-(1-thiophen-3-ylethylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).