4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine

C12H14IN5 — CID 114258171

IUPAC4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2cc(I)ccc2C)nc(N)n1
InChIInChI=1S/C12H14IN5/c1-7-3-4-8(13)5-9(7)16-11-6-10(15-2)17-12(14)18-11/h3-6H,1-2H3,(H4,14,15,16,17,18)
InChIKeyOWJTUWLQTSHDHZ-UHFFFAOYSA-N
MW355.18 g/mol
LogP2.76
Rot. Bonds3

About 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine

4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine (PubChem CID 114258171) has the molecular formula C12H14IN5 and a molecular weight of 355.18 g/mol. Its IUPAC name is 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
PubChem CID114258171
Molecular FormulaC12H14IN5
Molecular Weight355.18 g/mol
Exact Mass355.03
IUPAC Name4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
SMILESCNc1cc(Nc2cc(I)ccc2C)nc(N)n1
InChIInChI=1S/C12H14IN5/c1-7-3-4-8(13)5-9(7)16-11-6-10(15-2)17-12(14)18-11/h3-6H,1-2H3,(H4,14,15,16,17,18)
InChIKeyOWJTUWLQTSHDHZ-UHFFFAOYSA-N
XLogP2.76
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.18
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine 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-N-(5-chloro-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755709
4-N-(4-chloro-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 114256694
2-N-(5-iodo-2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2730318
4-N-(2-chloro-4-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80755521
4-N-(5-chloro-2-methylphenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106769943
4-N-(2,4-dichlorophenyl)-6-N-methylpyrimidine-2,4,6-triamine
CID 80759587
2-(5-iodo-2-methylanilino)-6-methylpyridine-4-carbonitrile
CID 114257428
6-N-methyl-4-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
CID 80791340
4-N-[2-(difluoromethylsulfanyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80759343
3-[(2-amino-6-hydrazinylpyrimidin-4-yl)amino]-4-methylbenzonitrile
CID 80908717
2-tert-butyl-4-N-(5-fluoro-2-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80955594
4-N-[2-chloro-4-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80817280

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine (CID 114258171) is 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine is CNc1cc(Nc2cc(I)ccc2C)nc(N)n1.
What is the InChIKey of 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
The InChIKey is OWJTUWLQTSHDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14IN5/c1-7-3-4-8(13)5-9(7)16-11-6-10(15-2)17-12(14)18-11/h3-6H,1-2H3,(H4,14,15,16,17,18).
What are the key properties of 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine?
4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine has a molecular weight of 355.18 g/mol, XLogP of 2.76, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-iodo-2-methylphenyl)-6-N-methylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 114258171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).