6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine

C13H12ClFIN3 — CID 114260994

IUPAC6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine
SMILESCCc1nc(Cl)c(C)c(Nc2cccc(F)c2I)n1
InChIInChI=1S/C13H12ClFIN3/c1-3-10-18-12(14)7(2)13(19-10)17-9-6-4-5-8(15)11(9)16/h4-6H,3H2,1-2H3,(H,17,18,19)
InChIKeyXWNSKVBYXBGNQX-UHFFFAOYSA-N
MW391.62 g/mol
LogP4.49
Rot. Bonds3

About 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine

6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine (PubChem CID 114260994) has the molecular formula C13H12ClFIN3 and a molecular weight of 391.62 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine
PubChem CID114260994
Molecular FormulaC13H12ClFIN3
Molecular Weight391.62 g/mol
Exact Mass390.97
IUPAC Name6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine
SMILESCCc1nc(Cl)c(C)c(Nc2cccc(F)c2I)n1
InChIInChI=1S/C13H12ClFIN3/c1-3-10-18-12(14)7(2)13(19-10)17-9-6-4-5-8(15)11(9)16/h4-6H,3H2,1-2H3,(H,17,18,19)
InChIKeyXWNSKVBYXBGNQX-UHFFFAOYSA-N
XLogP4.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.62
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(3-chloro-4-fluorophenyl)-2-ethyl-5-methylpyrimidin-4-amine
CID 80974136
6-chloro-N-(2-iodophenyl)-5-methyl-2-propylpyrimidin-4-amine
CID 80973608
6-chloro-2-ethyl-5-methyl-N-(2,4,5-trichlorophenyl)pyrimidin-4-amine
CID 80973855
6-chloro-N-(2,5-dimethylphenyl)-2-ethyl-5-methylpyrimidin-4-amine
CID 80974443
N-(4-bromo-2,3-dichlorophenyl)-6-chloro-2-ethyl-5-methylpyrimidin-4-amine
CID 107792315
6-chloro-2-ethyl-5-methyl-N-(4-methylphenyl)pyrimidin-4-amine
CID 80970680
N-(2-bromo-6-fluorophenyl)-6-chloro-5-methyl-2-propylpyrimidin-4-amine
CID 107602353
2-[[2-ethyl-5-methyl-6-(methylamino)pyrimidin-4-yl]amino]-6-fluorobenzonitrile
CID 80986630
6-chloro-2-ethyl-N-(2-methoxy-5-methylphenyl)-5-methylpyrimidin-4-amine
CID 80974359
6-chloro-2-ethyl-N-(4-methoxyphenyl)-5-methylpyrimidin-4-amine
CID 80974052
2-ethyl-6-hydrazinyl-N-(2-iodophenyl)-5-methylpyrimidin-4-amine
CID 81007542
6-chloro-N,2-diethyl-5-methylpyrimidin-4-amine
CID 79557526

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine?
The IUPAC name of 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine (CID 114260994) is 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine is CCc1nc(Cl)c(C)c(Nc2cccc(F)c2I)n1.
What is the InChIKey of 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine?
The InChIKey is XWNSKVBYXBGNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFIN3/c1-3-10-18-12(14)7(2)13(19-10)17-9-6-4-5-8(15)11(9)16/h4-6H,3H2,1-2H3,(H,17,18,19).
What are the key properties of 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine?
6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine has a molecular weight of 391.62 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-N-(3-fluoro-2-iodophenyl)-5-methylpyrimidin-4-amine is sourced from PubChem (CID 114260994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).