2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine

C14H14ClFIN3 — CID 66305117

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
SMILESCCNc1nc(Cc2c(F)cccc2Cl)nc(C)c1I
InChIInChI=1S/C14H14ClFIN3/c1-3-18-14-13(17)8(2)19-12(20-14)7-9-10(15)5-4-6-11(9)16/h4-6H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyIVXRQQNVIFYHKE-UHFFFAOYSA-N
MW405.64 g/mol
LogP4.20
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine

2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine (PubChem CID 66305117) has the molecular formula C14H14ClFIN3 and a molecular weight of 405.64 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
PubChem CID66305117
Molecular FormulaC14H14ClFIN3
Molecular Weight405.64 g/mol
Exact Mass404.99
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine
SMILESCCNc1nc(Cc2c(F)cccc2Cl)nc(C)c1I
InChIInChI=1S/C14H14ClFIN3/c1-3-18-14-13(17)8(2)19-12(20-14)7-9-10(15)5-4-6-11(9)16/h4-6H,3,7H2,1-2H3,(H,18,19,20)
InChIKeyIVXRQQNVIFYHKE-UHFFFAOYSA-N
XLogP4.20
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.64
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine (CID 66305117) is 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine is CCNc1nc(Cc2c(F)cccc2Cl)nc(C)c1I.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine?
The InChIKey is IVXRQQNVIFYHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFIN3/c1-3-18-14-13(17)8(2)19-12(20-14)7-9-10(15)5-4-6-11(9)16/h4-6H,3,7H2,1-2H3,(H,18,19,20).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine?
2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine has a molecular weight of 405.64 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-iodo-6-methylpyrimidin-4-amine is sourced from PubChem (CID 66305117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).