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

C18H19F3N4O2 — CID 138403714

IUPAC6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)F)c(F)c3)ncn2)N1
InChIInChI=1S/C18H19F3N4O2/c1-9(11-3-4-16(12(19)5-11)27-18(20)21)13-6-14(23-8-22-13)15-7-17(26)25-10(2)24-15/h3-6,8-10,15,18,24H,7H2,1-2H3,(H,25,26)
InChIKeyHEQWPELHNPRCGL-UHFFFAOYSA-N
MW380.37 g/mol
LogP2.87
Rot. Bonds5

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

6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one (PubChem CID 138403714) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one.

Molecular Properties

Compound Name6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one
PubChem CID138403714
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one
SMILESCC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)F)c(F)c3)ncn2)N1
InChIInChI=1S/C18H19F3N4O2/c1-9(11-3-4-16(12(19)5-11)27-18(20)21)13-6-14(23-8-22-13)15-7-17(26)25-10(2)24-15/h3-6,8-10,15,18,24H,7H2,1-2H3,(H,25,26)
InChIKeyHEQWPELHNPRCGL-UHFFFAOYSA-N
XLogP2.87
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
The IUPAC name of 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one (CID 138403714) is 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one.
What is the SMILES notation for 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
The canonical SMILES for 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one is CC1NC(=O)CC(c2cc(C(C)c3ccc(OC(F)F)c(F)c3)ncn2)N1.
What is the InChIKey of 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
The InChIKey is HEQWPELHNPRCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-9(11-3-4-16(12(19)5-11)27-18(20)21)13-6-14(23-8-22-13)15-7-17(26)25-10(2)24-15/h3-6,8-10,15,18,24H,7H2,1-2H3,(H,25,26).
What are the key properties of 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one?
6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one has a molecular weight of 380.37 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[1-[4-(difluoromethoxy)-3-fluorophenyl]ethyl]pyrimidin-4-yl]-2-methyl-1,3-diazinan-4-one is sourced from PubChem (CID 138403714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).