4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

C12H10F3IN4 — CID 106770063

IUPAC4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cccc(I)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H10F3IN4/c1-17-9-6-10(20-11(19-9)12(13,14)15)18-8-4-2-3-7(16)5-8/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyPVIVCQCXYIWBTN-UHFFFAOYSA-N
MW394.14 g/mol
LogP3.89
Rot. Bonds3

About 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106770063) has the molecular formula C12H10F3IN4 and a molecular weight of 394.14 g/mol. Its IUPAC name is 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106770063
Molecular FormulaC12H10F3IN4
Molecular Weight394.14 g/mol
Exact Mass393.99
IUPAC Name4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESCNc1cc(Nc2cccc(I)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H10F3IN4/c1-17-9-6-10(20-11(19-9)12(13,14)15)18-8-4-2-3-7(16)5-8/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyPVIVCQCXYIWBTN-UHFFFAOYSA-N
XLogP3.89
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.14
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-hydrazinyl-N-(3-iodophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106775922
2-tert-butyl-4-N-(3-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80955468
6-N,2-dimethyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-4,6-diamine
CID 80729894
6-N-(3-methoxyphenyl)-2-N-methyl-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102717128
3-iodo-N-methylaniline
CID 11075306
4-N-[3-(dimethylamino)phenyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772648
4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770015
4-N-(5-chloro-2-methylphenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106769943
2-tert-butyl-4-N-(3,4-difluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80956391
6-N-methyl-4-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4,6-triamine
CID 80791340
4-N-(3-iodophenyl)-6-methoxypyrimidine-2,4-diamine
CID 114053114
4-N-(3,5-dimethylcyclohexyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772242

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106770063) is 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is CNc1cc(Nc2cccc(I)c2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is PVIVCQCXYIWBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3IN4/c1-17-9-6-10(20-11(19-9)12(13,14)15)18-8-4-2-3-7(16)5-8/h2-6H,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 394.14 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-iodophenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106770063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).