4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde

C13H10ClF2N3O2 — CID 80725946

IUPAC4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C13H10ClF2N3O2/c1-7-17-11(14)10(6-20)12(18-7)19-8-2-4-9(5-3-8)21-13(15)16/h2-6,13H,1H3,(H,17,18,19)
InChIKeyQLHBQHRYUIFFPK-UHFFFAOYSA-N
MW313.69 g/mol
LogP3.60
Rot. Bonds5

About 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80725946) has the molecular formula C13H10ClF2N3O2 and a molecular weight of 313.69 g/mol. Its IUPAC name is 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80725946
Molecular FormulaC13H10ClF2N3O2
Molecular Weight313.69 g/mol
Exact Mass313.04
IUPAC Name4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(Nc2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C13H10ClF2N3O2/c1-7-17-11(14)10(6-20)12(18-7)19-8-2-4-9(5-3-8)21-13(15)16/h2-6,13H,1H3,(H,17,18,19)
InChIKeyQLHBQHRYUIFFPK-UHFFFAOYSA-N
XLogP3.60
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.69
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-butylanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80726064
3,5-dichloro-N-[4-(difluoromethoxy)phenyl]-6-hydrazinylpyridin-2-amine
CID 102762170
4-(5-bromo-2-methoxyanilino)-6-chloro-2-methylpyrimidine-5-carbaldehyde
CID 80732122
4-chloro-6-(4-propoxyanilino)pyrimidine-5-carbaldehyde
CID 66368396
6-chloro-N-[4-(difluoromethoxy)phenyl]-3-nitropyridin-2-amine
CID 43330240
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80731652
2-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-1,3-thiazole-5-sulfonamide
CID 43415373
2,5-dimethyl-4-N-(4-propan-2-yloxyphenyl)pyrimidine-4,6-diamine
CID 80759444
5-amino-6-[4-(difluoromethoxy)anilino]pyridine-2-carboxamide
CID 114405362
4-(difluoromethoxy)benzaldehyde
CID 2736986
4-(difluoromethoxy)-2,6-dimethylbenzaldehyde
CID 131524664

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde (CID 80725946) is 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(Nc2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is QLHBQHRYUIFFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF2N3O2/c1-7-17-11(14)10(6-20)12(18-7)19-8-2-4-9(5-3-8)21-13(15)16/h2-6,13H,1H3,(H,17,18,19).
What are the key properties of 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 313.69 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[4-(difluoromethoxy)anilino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80725946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).