2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine

C12H10F2IN3 — CID 113328565

IUPAC2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1nc(-c2ccc(C(F)F)cc2)nc(N)c1I
InChIInChI=1S/C12H10F2IN3/c1-6-9(15)11(16)18-12(17-6)8-4-2-7(3-5-8)10(13)14/h2-5,10H,1H3,(H2,16,17,18)
InChIKeyLAJLDGAQXAUPFA-UHFFFAOYSA-N
MW361.13 g/mol
LogP3.58
Rot. Bonds2

About 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine

2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine (PubChem CID 113328565) has the molecular formula C12H10F2IN3 and a molecular weight of 361.13 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine
PubChem CID113328565
Molecular FormulaC12H10F2IN3
Molecular Weight361.13 g/mol
Exact Mass360.99
IUPAC Name2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1nc(-c2ccc(C(F)F)cc2)nc(N)c1I
InChIInChI=1S/C12H10F2IN3/c1-6-9(15)11(16)18-12(17-6)8-4-2-7(3-5-8)10(13)14/h2-5,10H,1H3,(H2,16,17,18)
InChIKeyLAJLDGAQXAUPFA-UHFFFAOYSA-N
XLogP3.58
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.13
LogP ≤ 53.58
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-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine?
The IUPAC name of 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine (CID 113328565) is 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine.
What is the SMILES notation for 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine?
The canonical SMILES for 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine is Cc1nc(-c2ccc(C(F)F)cc2)nc(N)c1I.
What is the InChIKey of 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine?
The InChIKey is LAJLDGAQXAUPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2IN3/c1-6-9(15)11(16)18-12(17-6)8-4-2-7(3-5-8)10(13)14/h2-5,10H,1H3,(H2,16,17,18).
What are the key properties of 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine?
2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine has a molecular weight of 361.13 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)phenyl]-5-iodo-6-methylpyrimidin-4-amine is sourced from PubChem (CID 113328565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).