5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane

C19H22F3IN6 — CID 159993039

IUPAC5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane
SMILESCI.Cc1nc(-c2ccccc2C(F)(F)F)nc(Nc2n[nH]c(C(C)C)n2)c1C
InChIInChI=1S/C18H19F3N6.CH3I/c1-9(2)14-24-17(27-26-14)25-15-10(3)11(4)22-16(23-15)12-7-5-6-8-13(12)18(19,20)21;1-2/h5-9H,1-4H3,(H2,22,23,24,25,26,27);1H3
InChIKeyOHEPCLYJHFSFBL-UHFFFAOYSA-N
MW518.33 g/mol
LogP5.82
Rot. Bonds4

About 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane

5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane (PubChem CID 159993039) has the molecular formula C19H22F3IN6 and a molecular weight of 518.33 g/mol. Its IUPAC name is 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane.

Molecular Properties

Compound Name5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane
PubChem CID159993039
Molecular FormulaC19H22F3IN6
Molecular Weight518.33 g/mol
Exact Mass518.09
IUPAC Name5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane
SMILESCI.Cc1nc(-c2ccccc2C(F)(F)F)nc(Nc2n[nH]c(C(C)C)n2)c1C
InChIInChI=1S/C18H19F3N6.CH3I/c1-9(2)14-24-17(27-26-14)25-15-10(3)11(4)22-16(23-15)12-7-5-6-8-13(12)18(19,20)21;1-2/h5-9H,1-4H3,(H2,22,23,24,25,26,27);1H3
InChIKeyOHEPCLYJHFSFBL-UHFFFAOYSA-N
XLogP5.82
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.33
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane?
The IUPAC name of 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane (CID 159993039) is 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane.
What is the SMILES notation for 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane?
The canonical SMILES for 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane is CI.Cc1nc(-c2ccccc2C(F)(F)F)nc(Nc2n[nH]c(C(C)C)n2)c1C.
What is the InChIKey of 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane?
The InChIKey is OHEPCLYJHFSFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6.CH3I/c1-9(2)14-24-17(27-26-14)25-15-10(3)11(4)22-16(23-15)12-7-5-6-8-13(12)18(19,20)21;1-2/h5-9H,1-4H3,(H2,22,23,24,25,26,27);1H3.
What are the key properties of 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane?
5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane has a molecular weight of 518.33 g/mol, XLogP of 5.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine;iodomethane is sourced from PubChem (CID 159993039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).