5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

C11H17F2N3O2 — CID 136849691

IUPAC5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCC(F)(F)CO)c(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-6(14-4-11(12,13)5-17)9-7(2)15-8(3)16-10(9)18/h6,14,17H,4-5H2,1-3H3,(H,15,16,18)
InChIKeyDVHSYZMBQAQDDI-UHFFFAOYSA-N
MW261.27 g/mol
LogP0.66
Rot. Bonds5

About 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136849691) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136849691
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Name5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(C)c(C(C)NCC(F)(F)CO)c(=O)[nH]1
InChIInChI=1S/C11H17F2N3O2/c1-6(14-4-11(12,13)5-17)9-7(2)15-8(3)16-10(9)18/h6,14,17H,4-5H2,1-3H3,(H,15,16,18)
InChIKeyDVHSYZMBQAQDDI-UHFFFAOYSA-N
XLogP0.66
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136849691) is 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is Cc1nc(C)c(C(C)NCC(F)(F)CO)c(=O)[nH]1.
What is the InChIKey of 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is DVHSYZMBQAQDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-6(14-4-11(12,13)5-17)9-7(2)15-8(3)16-10(9)18/h6,14,17H,4-5H2,1-3H3,(H,15,16,18).
What are the key properties of 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 261.27 g/mol, XLogP of 0.66, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(2,2-difluoro-3-hydroxypropyl)amino]ethyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136849691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).