2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one

C18H19F3N4O2 — CID 138403719

IUPAC2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)(F)F)cc3)ncn2)N1
InChIInChI=1S/C18H19F3N4O2/c1-10(12-3-5-13(6-4-12)27-18(19,20)21)14-7-15(23-9-22-14)16-8-17(26)25-11(2)24-16/h3-7,9-11,16,24H,8H2,1-2H3,(H,25,26)
InChIKeyOEURQHSUSXRRNJ-UHFFFAOYSA-N
MW380.37 g/mol
LogP3.02
Rot. Bonds4

About 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one

2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one (PubChem CID 138403719) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one.

Molecular Properties

Compound Name2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one
PubChem CID138403719
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)(F)F)cc3)ncn2)N1
InChIInChI=1S/C18H19F3N4O2/c1-10(12-3-5-13(6-4-12)27-18(19,20)21)14-7-15(23-9-22-14)16-8-17(26)25-11(2)24-16/h3-7,9-11,16,24H,8H2,1-2H3,(H,25,26)
InChIKeyOEURQHSUSXRRNJ-UHFFFAOYSA-N
XLogP3.02
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one?
The IUPAC name of 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one (CID 138403719) is 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one.
What is the SMILES notation for 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one?
The canonical SMILES for 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one is CC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)(F)F)cc3)ncn2)N1.
What is the InChIKey of 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one?
The InChIKey is OEURQHSUSXRRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-10(12-3-5-13(6-4-12)27-18(19,20)21)14-7-15(23-9-22-14)16-8-17(26)25-11(2)24-16/h3-7,9-11,16,24H,8H2,1-2H3,(H,25,26).
What are the key properties of 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one?
2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one has a molecular weight of 380.37 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[6-[1-[4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-1,3-diazinan-4-one is sourced from PubChem (CID 138403719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).