4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine

C12H12ClIN4O — CID 107639119

IUPAC4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Cl)cc2I)c1OC
InChIInChI=1S/C12H12ClIN4O/c1-15-11-10(19-2)12(17-6-16-11)18-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyNJOFBZCZOJEQDU-UHFFFAOYSA-N
MW390.61 g/mol
LogP3.53
Rot. Bonds4

About 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine

4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine (PubChem CID 107639119) has the molecular formula C12H12ClIN4O and a molecular weight of 390.61 g/mol. Its IUPAC name is 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
PubChem CID107639119
Molecular FormulaC12H12ClIN4O
Molecular Weight390.61 g/mol
Exact Mass389.97
IUPAC Name4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2ccc(Cl)cc2I)c1OC
InChIInChI=1S/C12H12ClIN4O/c1-15-11-10(19-2)12(17-6-16-11)18-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyNJOFBZCZOJEQDU-UHFFFAOYSA-N
XLogP3.53
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-(4-chloro-2-iodophenyl)quinazoline-4,6-diamine
CID 107634128
5-chloro-4-N-(4-chloro-2-iodophenyl)pyrimidine-4,6-diamine
CID 114049909
N-(5-chloro-2-methoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69190382
5-bromo-2-[[5-methoxy-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 82713129
4-N-(2,6-difluoro-3-methylphenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 82822681
6-N-(4-chloro-2-iodophenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 107639033
N-(5-chloro-2-methoxyphenyl)pyrido[2,3-d]pyrimidin-4-amine
CID 110435164
4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline
CID 107631477
N-(4-chloro-2-fluorophenyl)-6-methoxyquinazolin-4-amine
CID 86586464
4-N-(2-chloro-5-iodophenyl)-5-methoxypyrimidine-4,6-diamine
CID 114261697
4-N-(2-bromo-6-chloro-4-fluorophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
CID 107617734
4-N-[4-chloro-2-(trifluoromethyl)phenyl]-6-N,5-dimethylpyrimidine-4,6-diamine
CID 80768561

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine (CID 107639119) is 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine is CNc1ncnc(Nc2ccc(Cl)cc2I)c1OC.
What is the InChIKey of 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is NJOFBZCZOJEQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIN4O/c1-15-11-10(19-2)12(17-6-16-11)18-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 390.61 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-chloro-2-iodophenyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 107639119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).