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

C21H16F3N5O — CID 5329427

IUPACN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O/c1-30-17-12-15(21(22,23)24)11-16(13-17)27-20-26-8-7-18(28-20)29-10-9-25-19(29)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,27,28)
InChIKeyHKISSDWCMYSFSO-UHFFFAOYSA-N
MW411.39 g/mol
LogP5.10
Rot. Bonds5

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

N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine (PubChem CID 5329427) has the molecular formula C21H16F3N5O and a molecular weight of 411.39 g/mol. Its IUPAC name is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine
PubChem CID5329427
Molecular FormulaC21H16F3N5O
Molecular Weight411.39 g/mol
Exact Mass411.13
IUPAC NameN-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H16F3N5O/c1-30-17-12-15(21(22,23)24)11-16(13-17)27-20-26-8-7-18(28-20)29-10-9-25-19(29)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,27,28)
InChIKeyHKISSDWCMYSFSO-UHFFFAOYSA-N
XLogP5.10
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
The IUPAC name of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine (CID 5329427) is N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine is COc1cc(Nc2nccc(-n3ccnc3-c3ccccc3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
The InChIKey is HKISSDWCMYSFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O/c1-30-17-12-15(21(22,23)24)11-16(13-17)27-20-26-8-7-18(28-20)29-10-9-25-19(29)14-5-3-2-4-6-14/h2-13H,1H3,(H,26,27,28).
What are the key properties of N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine?
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine has a molecular weight of 411.39 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-phenylimidazol-1-yl)pyrimidin-2-amine is sourced from PubChem (CID 5329427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).