5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine

C18H12F6N4O — CID 19702799

IUPAC5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncncc1C(OCc1ccccc1)c1cncnc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O/c19-17(20,21)15-12(6-25-9-27-15)14(29-8-11-4-2-1-3-5-11)13-7-26-10-28-16(13)18(22,23)24/h1-7,9-10,14H,8H2
InChIKeyMRPVYWLWNWREFS-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.61
Rot. Bonds5

About 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine

5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine (PubChem CID 19702799) has the molecular formula C18H12F6N4O and a molecular weight of 414.31 g/mol. Its IUPAC name is 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine
PubChem CID19702799
Molecular FormulaC18H12F6N4O
Molecular Weight414.31 g/mol
Exact Mass414.09
IUPAC Name5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1ncncc1C(OCc1ccccc1)c1cncnc1C(F)(F)F
InChIInChI=1S/C18H12F6N4O/c19-17(20,21)15-12(6-25-9-27-15)14(29-8-11-4-2-1-3-5-11)13-7-26-10-28-16(13)18(22,23)24/h1-7,9-10,14H,8H2
InChIKeyMRPVYWLWNWREFS-UHFFFAOYSA-N
XLogP4.61
TPSA60.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine (CID 19702799) is 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1ncncc1C(OCc1ccccc1)c1cncnc1C(F)(F)F.
What is the InChIKey of 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is MRPVYWLWNWREFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O/c19-17(20,21)15-12(6-25-9-27-15)14(29-8-11-4-2-1-3-5-11)13-7-26-10-28-16(13)18(22,23)24/h1-7,9-10,14H,8H2.
What are the key properties of 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine?
5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 414.31 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[phenylmethoxy-[4-(trifluoromethyl)pyrimidin-5-yl]methyl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 19702799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).