4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one

C16H18F2N8O3 — CID 121334484

IUPAC4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3=O)n2)c(C(F)F)n1
InChIInChI=1S/C16H18F2N8O3/c17-12(18)11-9(7-20-14(19)21-11)13-22-15(25-1-4-28-5-2-25)24-16(23-13)26-3-6-29-8-10(26)27/h7,12H,1-6,8H2,(H2,19,20,21)
InChIKeyUOOJBHJFKYUTPP-UHFFFAOYSA-N
MW408.37 g/mol
LogP0.05
Rot. Bonds4

About 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one

4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one (PubChem CID 121334484) has the molecular formula C16H18F2N8O3 and a molecular weight of 408.37 g/mol. Its IUPAC name is 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one.

Molecular Properties

Compound Name4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one
PubChem CID121334484
Molecular FormulaC16H18F2N8O3
Molecular Weight408.37 g/mol
Exact Mass408.15
IUPAC Name4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3=O)n2)c(C(F)F)n1
InChIInChI=1S/C16H18F2N8O3/c17-12(18)11-9(7-20-14(19)21-11)13-22-15(25-1-4-28-5-2-25)24-16(23-13)26-3-6-29-8-10(26)27/h7,12H,1-6,8H2,(H2,19,20,21)
InChIKeyUOOJBHJFKYUTPP-UHFFFAOYSA-N
XLogP0.05
TPSA132.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one?
The IUPAC name of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one (CID 121334484) is 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one.
What is the SMILES notation for 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one?
The canonical SMILES for 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3=O)n2)c(C(F)F)n1.
What is the InChIKey of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one?
The InChIKey is UOOJBHJFKYUTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N8O3/c17-12(18)11-9(7-20-14(19)21-11)13-22-15(25-1-4-28-5-2-25)24-16(23-13)26-3-6-29-8-10(26)27/h7,12H,1-6,8H2,(H2,19,20,21).
What are the key properties of 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one?
4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one has a molecular weight of 408.37 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-amino-4-(difluoromethyl)pyrimidin-5-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]morpholin-3-one is sourced from PubChem (CID 121334484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).