6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine

C18H17IN4O — CID 19148973

IUPAC6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2N)cc1C
InChIInChI=1S/C18H17IN4O/c1-11-3-8-15(9-12(11)2)24-18-16(20)17(21-10-22-18)23-14-6-4-13(19)5-7-14/h3-10H,20H2,1-2H3,(H,21,22,23)
InChIKeyWVODPTSVWATCEA-UHFFFAOYSA-N
MW432.27 g/mol
LogP4.82
Rot. Bonds4

About 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine

6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine (PubChem CID 19148973) has the molecular formula C18H17IN4O and a molecular weight of 432.27 g/mol. Its IUPAC name is 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
PubChem CID19148973
Molecular FormulaC18H17IN4O
Molecular Weight432.27 g/mol
Exact Mass432.04
IUPAC Name6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine
SMILESCc1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2N)cc1C
InChIInChI=1S/C18H17IN4O/c1-11-3-8-15(9-12(11)2)24-18-16(20)17(21-10-22-18)23-14-6-4-13(19)5-7-14/h3-10H,20H2,1-2H3,(H,21,22,23)
InChIKeyWVODPTSVWATCEA-UHFFFAOYSA-N
XLogP4.82
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 54.82
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-(3,4-dimethylphenyl)-6-(4-methoxyphenoxy)pyrimidine-4,5-diamine
CID 22546336
4-N-(5-chloro-2-methylphenyl)-6-(3,4-dimethylphenoxy)pyrimidine-4,5-diamine
CID 22547350
1-[3-[[5-amino-6-(3,4-dimethylphenoxy)pyrimidin-4-yl]amino]phenyl]ethanone
CID 22547551
6-(4-chloro-3-methylphenoxy)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5-diamine
CID 19153230
4-N-(3,4-dimethylphenyl)-6-N-(4-phenoxyphenyl)pyrimidine-4,5,6-triamine
CID 22546325
6-(3,4-dimethylphenoxy)-4-N-(2-ethylphenyl)pyrimidine-4,5-diamine
CID 22544216
4-N-(4-butoxyphenyl)-6-(4-chloro-3,5-dimethylphenoxy)pyrimidine-4,5-diamine
CID 19143073
6-phenoxy-4-N-(4-phenoxyphenyl)pyrimidine-4,5-diamine
CID 19152592
6-(4-methylphenoxy)-4-N-phenylpyrimidine-4,5-diamine
CID 19147718
4-N-(3,4-dimethylphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 22546283
6-(4-chloro-3-methylphenoxy)-4-N-(3-methylphenyl)pyrimidine-4,5-diamine
CID 19148294
4-N-(3,4-dimethylphenyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 22546284

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine (CID 19148973) is 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine is Cc1ccc(Oc2ncnc(Nc3ccc(I)cc3)c2N)cc1C.
What is the InChIKey of 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
The InChIKey is WVODPTSVWATCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IN4O/c1-11-3-8-15(9-12(11)2)24-18-16(20)17(21-10-22-18)23-14-6-4-13(19)5-7-14/h3-10H,20H2,1-2H3,(H,21,22,23).
What are the key properties of 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine?
6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine has a molecular weight of 432.27 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dimethylphenoxy)-4-N-(4-iodophenyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19148973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).