2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine

C13H12F2IN3 — CID 66300055

IUPAC2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine
SMILESCCc1nc(Cc2cc(F)cc(F)c2)nc(N)c1I
InChIInChI=1S/C13H12F2IN3/c1-2-10-12(16)13(17)19-11(18-10)5-7-3-8(14)6-9(15)4-7/h3-4,6H,2,5H2,1H3,(H2,17,18,19)
InChIKeyLJZPNKICCRQRAZ-UHFFFAOYSA-N
MW375.16 g/mol
LogP3.09
Rot. Bonds3

About 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine

2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine (PubChem CID 66300055) has the molecular formula C13H12F2IN3 and a molecular weight of 375.16 g/mol. Its IUPAC name is 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine
PubChem CID66300055
Molecular FormulaC13H12F2IN3
Molecular Weight375.16 g/mol
Exact Mass375.00
IUPAC Name2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine
SMILESCCc1nc(Cc2cc(F)cc(F)c2)nc(N)c1I
InChIInChI=1S/C13H12F2IN3/c1-2-10-12(16)13(17)19-11(18-10)5-7-3-8(14)6-9(15)4-7/h3-4,6H,2,5H2,1H3,(H2,17,18,19)
InChIKeyLJZPNKICCRQRAZ-UHFFFAOYSA-N
XLogP3.09
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 53.09
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-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine?
The IUPAC name of 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine (CID 66300055) is 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine.
What is the SMILES notation for 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine?
The canonical SMILES for 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine is CCc1nc(Cc2cc(F)cc(F)c2)nc(N)c1I.
What is the InChIKey of 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine?
The InChIKey is LJZPNKICCRQRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2IN3/c1-2-10-12(16)13(17)19-11(18-10)5-7-3-8(14)6-9(15)4-7/h3-4,6H,2,5H2,1H3,(H2,17,18,19).
What are the key properties of 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine?
2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine has a molecular weight of 375.16 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-difluorophenyl)methyl]-6-ethyl-5-iodopyrimidin-4-amine is sourced from PubChem (CID 66300055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).