N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide

C13H19F2N3O3 — CID 136737790

IUPACN-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide
SMILESCc1nc(C)c(CCC(=O)N(CCO)CC(F)F)c(=O)[nH]1
InChIInChI=1S/C13H19F2N3O3/c1-8-10(13(21)17-9(2)16-8)3-4-12(20)18(5-6-19)7-11(14)15/h11,19H,3-7H2,1-2H3,(H,16,17,21)
InChIKeyVJZOURDGNBOAFE-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.41
Rot. Bonds7

About N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide

N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide (PubChem CID 136737790) has the molecular formula C13H19F2N3O3 and a molecular weight of 303.31 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide
PubChem CID136737790
Molecular FormulaC13H19F2N3O3
Molecular Weight303.31 g/mol
Exact Mass303.14
IUPAC NameN-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide
SMILESCc1nc(C)c(CCC(=O)N(CCO)CC(F)F)c(=O)[nH]1
InChIInChI=1S/C13H19F2N3O3/c1-8-10(13(21)17-9(2)16-8)3-4-12(20)18(5-6-19)7-11(14)15/h11,19H,3-7H2,1-2H3,(H,16,17,21)
InChIKeyVJZOURDGNBOAFE-UHFFFAOYSA-N
XLogP0.41
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136512109
N-(4,4-difluorocyclohexyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-methylpropanamide
CID 136542887
5-[3-(6,6-difluoro-1,4-oxazepan-4-yl)-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136543008
3-(4-Hydroxy-6-methyl-2-trifluoromethyl-pyrimidin-5-yl)-N,N-dimethyl-propionamide
CID 136743773
N-(2,2-difluoro-3-hydroxypropyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 136785581
N-(3,3-difluoro-2-hydroxypropyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 136797850
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 136908900
2,4-dimethyl-5-[3-oxo-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propyl]-1H-pyrimidin-6-one
CID 138992092
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-hydroxybutyl)propanamide
CID 135996448
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxy-3-methoxypropyl)-N-methylpropanamide
CID 135998948
2-[3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-propylamino]acetic acid
CID 136015748
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N,N-bis(2-hydroxyethyl)propanamide
CID 136033620

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide?
The IUPAC name of N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide (CID 136737790) is N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide?
The canonical SMILES for N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide is Cc1nc(C)c(CCC(=O)N(CCO)CC(F)F)c(=O)[nH]1.
What is the InChIKey of N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide?
The InChIKey is VJZOURDGNBOAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O3/c1-8-10(13(21)17-9(2)16-8)3-4-12(20)18(5-6-19)7-11(14)15/h11,19H,3-7H2,1-2H3,(H,16,17,21).
What are the key properties of N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide?
N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide has a molecular weight of 303.31 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(2-hydroxyethyl)propanamide is sourced from PubChem (CID 136737790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).