4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde

C11H10ClN3OS — CID 80732585

IUPAC4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCc2cccs2)n1
InChIInChI=1S/C11H10ClN3OS/c1-7-14-10(12)9(6-16)11(15-7)13-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyXYGGZCYPGSRGBT-UHFFFAOYSA-N
MW267.74 g/mol
LogP2.92
Rot. Bonds4

About 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde

4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde (PubChem CID 80732585) has the molecular formula C11H10ClN3OS and a molecular weight of 267.74 g/mol. Its IUPAC name is 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde
PubChem CID80732585
Molecular FormulaC11H10ClN3OS
Molecular Weight267.74 g/mol
Exact Mass267.02
IUPAC Name4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCc2cccs2)n1
InChIInChI=1S/C11H10ClN3OS/c1-7-14-10(12)9(6-16)11(15-7)13-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H,13,14,15)
InChIKeyXYGGZCYPGSRGBT-UHFFFAOYSA-N
XLogP2.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.74
LogP ≤ 52.92
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-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde (CID 80732585) is 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCc2cccs2)n1.
What is the InChIKey of 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde?
The InChIKey is XYGGZCYPGSRGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3OS/c1-7-14-10(12)9(6-16)11(15-7)13-5-8-3-2-4-17-8/h2-4,6H,5H2,1H3,(H,13,14,15).
What are the key properties of 4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde?
4-chloro-2-methyl-6-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde has a molecular weight of 267.74 g/mol, XLogP of 2.92, 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-(thiophen-2-ylmethylamino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 80732585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).