4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde

C13H12ClN3O2 — CID 66366723

IUPAC4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde
SMILESCOc1ccc(C)cc1Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C13H12ClN3O2/c1-8-3-4-11(19-2)10(5-8)17-13-9(6-18)12(14)15-7-16-13/h3-7H,1-2H3,(H,15,16,17)
InChIKeyMBMDGBRNAJRNBV-UHFFFAOYSA-N
MW277.71 g/mol
LogP3.00
Rot. Bonds4

About 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde

4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde (PubChem CID 66366723) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde
PubChem CID66366723
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde
SMILESCOc1ccc(C)cc1Nc1ncnc(Cl)c1C=O
InChIInChI=1S/C13H12ClN3O2/c1-8-3-4-11(19-2)10(5-8)17-13-9(6-18)12(14)15-7-16-13/h3-7H,1-2H3,(H,15,16,17)
InChIKeyMBMDGBRNAJRNBV-UHFFFAOYSA-N
XLogP3.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(3-methylanilino)pyrimidine-5-carbaldehyde
CID 66366113
4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80732122
6-N-(2,4-dichlorophenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541920
4-N-(2-methoxy-5-methylphenyl)-5-methyl-6-N-propylpyrimidine-4,6-diamine
CID 80736748
4-amino-6-(2-fluoro-5-methylanilino)pyrimidine-5-carbaldehyde
CID 87198767
3,5-dichloro-6-hydrazinyl-N-(2-methoxy-5-methylphenyl)pyridin-2-amine
CID 102762320
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-phenylpyrimidine-4,6-diamine
CID 23480394
6-N-(2,3-dimethylphenyl)-4-N-(2-methoxy-5-methylphenyl)pyrimidine-4,5,6-triamine
CID 22541866
6-chloro-2-ethyl-N-(2-methoxy-5-methylphenyl)-5-methylpyrimidin-4-amine
CID 80974359
4-N-(2-methoxy-5-methylphenyl)-5-nitro-6-N-prop-2-enylpyrimidine-4,6-diamine
CID 23480317
methyl 4-[[5-amino-6-(2-methoxy-5-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22541916
4-N-(2-methoxy-5-methylphenyl)-6-N-(4-methoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 23480408

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde (CID 66366723) is 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde is COc1ccc(C)cc1Nc1ncnc(Cl)c1C=O.
What is the InChIKey of 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde?
The InChIKey is MBMDGBRNAJRNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-8-3-4-11(19-2)10(5-8)17-13-9(6-18)12(14)15-7-16-13/h3-7H,1-2H3,(H,15,16,17).
What are the key properties of 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde?
4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde has a molecular weight of 277.71 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2-methoxy-5-methylanilino)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 66366723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).