4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde

C12H10ClN3O — CID 66366113

IUPAC4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1cccc(Nc2ncnc(Cl)c2C=O)c1
InChIInChI=1S/C12H10ClN3O/c1-8-3-2-4-9(5-8)16-12-10(6-17)11(13)14-7-15-12/h2-7H,1H3,(H,14,15,16)
InChIKeyCTSWDGXYTFJRBQ-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.99
Rot. Bonds3

About 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde

4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde (PubChem CID 66366113) has the molecular formula C12H10ClN3O and a molecular weight of 247.69 g/mol. Its IUPAC name is 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
PubChem CID66366113
Molecular FormulaC12H10ClN3O
Molecular Weight247.69 g/mol
Exact Mass247.05
IUPAC Name4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
SMILESCc1cccc(Nc2ncnc(Cl)c2C=O)c1
InChIInChI=1S/C12H10ClN3O/c1-8-3-2-4-9(5-8)16-12-10(6-17)11(13)14-7-15-12/h2-7H,1H3,(H,14,15,16)
InChIKeyCTSWDGXYTFJRBQ-UHFFFAOYSA-N
XLogP2.99
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-5-methyl-N-(3-methylphenyl)pyrimidin-4-amine
CID 63735421
4-chloro-6-[3-(trifluoromethoxy)anilino]pyrimidine-5-carbaldehyde
CID 66366312
acetylene;6-chloro-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 142993577
4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde
CID 66366723
4-N-(3-chlorophenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148233
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde
CID 66368396
N-(3-methylphenyl)quinazolin-4-amine
CID 659954
4-N-(3-chloro-4-methylphenyl)-6-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 23485292
5-chloro-2-N-(3-methylphenyl)pyridine-2,3-diamine
CID 79021710
4-N-(3,4-dimethylphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546235
4-N-(5-chloro-2-pyridinyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147077

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde (CID 66366113) is 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde is Cc1cccc(Nc2ncnc(Cl)c2C=O)c1.
What is the InChIKey of 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is CTSWDGXYTFJRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O/c1-8-3-2-4-9(5-8)16-12-10(6-17)11(13)14-7-15-12/h2-7H,1H3,(H,14,15,16).
What are the key properties of 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde?
4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 247.69 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).