N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine

C15H14ClF3IN3 — CID 67602060

IUPACN-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1ncnc(NC(C)Cc2ccc(Cl)cc2C(F)(F)F)c1I
InChIInChI=1S/C15H14ClF3IN3/c1-8(23-14-13(20)9(2)21-7-22-14)5-10-3-4-11(16)6-12(10)15(17,18)19/h3-4,6-8H,5H2,1-2H3,(H,21,22,23)
InChIKeyUWJNXCDFCZJZNE-UHFFFAOYSA-N
MW455.65 g/mol
LogP5.10
Rot. Bonds4

About N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine

N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine (PubChem CID 67602060) has the molecular formula C15H14ClF3IN3 and a molecular weight of 455.65 g/mol. Its IUPAC name is N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine
PubChem CID67602060
Molecular FormulaC15H14ClF3IN3
Molecular Weight455.65 g/mol
Exact Mass454.99
IUPAC NameN-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine
SMILESCc1ncnc(NC(C)Cc2ccc(Cl)cc2C(F)(F)F)c1I
InChIInChI=1S/C15H14ClF3IN3/c1-8(23-14-13(20)9(2)21-7-22-14)5-10-3-4-11(16)6-12(10)15(17,18)19/h3-4,6-8H,5H2,1-2H3,(H,21,22,23)
InChIKeyUWJNXCDFCZJZNE-UHFFFAOYSA-N
XLogP5.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.65
LogP ≤ 55.10
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 N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine?
The IUPAC name of N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine (CID 67602060) is N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine.
What is the SMILES notation for N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine?
The canonical SMILES for N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine is Cc1ncnc(NC(C)Cc2ccc(Cl)cc2C(F)(F)F)c1I.
What is the InChIKey of N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine?
The InChIKey is UWJNXCDFCZJZNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3IN3/c1-8(23-14-13(20)9(2)21-7-22-14)5-10-3-4-11(16)6-12(10)15(17,18)19/h3-4,6-8H,5H2,1-2H3,(H,21,22,23).
What are the key properties of N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine?
N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine has a molecular weight of 455.65 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine is sourced from PubChem (CID 67602060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).