N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide

C12H17F2N3O3 — CID 107482616

IUPACN-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N(CCO)CC(F)F
InChIInChI=1S/C12H17F2N3O3/c1-7-9(8(2)16-12(20)15-7)5-11(19)17(3-4-18)6-10(13)14/h10,18H,3-6H2,1-2H3,(H,15,16,20)
InChIKeyYALQUAJTHVVKKS-UHFFFAOYSA-N
MW289.28 g/mol
LogP0.02
Rot. Bonds6

About N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide

N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide (PubChem CID 107482616) has the molecular formula C12H17F2N3O3 and a molecular weight of 289.28 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide
PubChem CID107482616
Molecular FormulaC12H17F2N3O3
Molecular Weight289.28 g/mol
Exact Mass289.12
IUPAC NameN-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide
SMILESCc1nc(=O)[nH]c(C)c1CC(=O)N(CCO)CC(F)F
InChIInChI=1S/C12H17F2N3O3/c1-7-9(8(2)16-12(20)15-7)5-11(19)17(3-4-18)6-10(13)14/h10,18H,3-6H2,1-2H3,(H,15,16,20)
InChIKeyYALQUAJTHVVKKS-UHFFFAOYSA-N
XLogP0.02
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide (CID 107482616) is N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide is Cc1nc(=O)[nH]c(C)c1CC(=O)N(CCO)CC(F)F.
What is the InChIKey of N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide?
The InChIKey is YALQUAJTHVVKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3/c1-7-9(8(2)16-12(20)15-7)5-11(19)17(3-4-18)6-10(13)14/h10,18H,3-6H2,1-2H3,(H,15,16,20).
What are the key properties of N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide?
N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide has a molecular weight of 289.28 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 107482616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).