N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine

C21H13F6N5 — CID 5329425

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N5/c22-20(23,24)14-10-15(21(25,26)27)12-16(11-14)30-19-29-7-6-17(31-19)32-9-8-28-18(32)13-4-2-1-3-5-13/h1-12H,(H,29,30,31)
InChIKeyZNFSFDXPGWJMME-UHFFFAOYSA-N
MW449.36 g/mol
LogP6.11
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine

N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine (PubChem CID 5329425) has the molecular formula C21H13F6N5 and a molecular weight of 449.36 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine
PubChem CID5329425
Molecular FormulaC21H13F6N5
Molecular Weight449.36 g/mol
Exact Mass449.11
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine
SMILESFC(F)(F)c1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H13F6N5/c22-20(23,24)14-10-15(21(25,26)27)12-16(11-14)30-19-29-7-6-17(31-19)32-9-8-28-18(32)13-4-2-1-3-5-13/h1-12H,(H,29,30,31)
InChIKeyZNFSFDXPGWJMME-UHFFFAOYSA-N
XLogP6.11
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.36
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine (CID 5329425) is N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine is FC(F)(F)c1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
The InChIKey is ZNFSFDXPGWJMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N5/c22-20(23,24)14-10-15(21(25,26)27)12-16(11-14)30-19-29-7-6-17(31-19)32-9-8-28-18(32)13-4-2-1-3-5-13/h1-12H,(H,29,30,31).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine has a molecular weight of 449.36 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 5329425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).