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

C18H18F4N4O2 — CID 138403717

IUPAC6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)(F)F)c(F)c3)ncn2)N1
InChIInChI=1S/C18H18F4N4O2/c1-9(11-3-4-16(12(19)5-11)28-18(20,21)22)13-6-14(24-8-23-13)15-7-17(27)26-10(2)25-15/h3-6,8-10,15,25H,7H2,1-2H3,(H,26,27)
InChIKeyUCMSHLTUPOGCHN-UHFFFAOYSA-N
MW398.36 g/mol
LogP3.16
Rot. Bonds4

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

6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 138403717) has the molecular formula C18H18F4N4O2 and a molecular weight of 398.36 g/mol. Its IUPAC name is 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID138403717
Molecular FormulaC18H18F4N4O2
Molecular Weight398.36 g/mol
Exact Mass398.14
IUPAC Name6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)(F)F)c(F)c3)ncn2)N1
InChIInChI=1S/C18H18F4N4O2/c1-9(11-3-4-16(12(19)5-11)28-18(20,21)22)13-6-14(24-8-23-13)15-7-17(27)26-10(2)25-15/h3-6,8-10,15,25H,7H2,1-2H3,(H,26,27)
InChIKeyUCMSHLTUPOGCHN-UHFFFAOYSA-N
XLogP3.16
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.36
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one (CID 138403717) is 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)(F)F)c(F)c3)ncn2)N1.
What is the InChIKey of 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is UCMSHLTUPOGCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F4N4O2/c1-9(11-3-4-16(12(19)5-11)28-18(20,21)22)13-6-14(24-8-23-13)15-7-17(27)26-10(2)25-15/h3-6,8-10,15,25H,7H2,1-2H3,(H,26,27).
What are the key properties of 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 398.36 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[3-fluoro-4-(trifluoromethoxy)phenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 138403717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).