N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

C13H17F2N3O5 — CID 155928654

IUPACN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C13H17F2N3O5/c1-6(2)10(21)16-8-3-4-18(12(22)17-8)11-13(14,15)9(20)7(5-19)23-11/h3-4,6-7,9,11,19-20H,5H2,1-2H3,(H,16,17,21,22)/t7-,9-,11-/m1/s1
InChIKeyZITMEDNPDYYRSD-BCMRRPTOSA-N
MW333.29 g/mol
LogP-0.28
Rot. Bonds4

About N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide

N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (PubChem CID 155928654) has the molecular formula C13H17F2N3O5 and a molecular weight of 333.29 g/mol. Its IUPAC name is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
PubChem CID155928654
Molecular FormulaC13H17F2N3O5
Molecular Weight333.29 g/mol
Exact Mass333.11
IUPAC NameN-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
InChIInChI=1S/C13H17F2N3O5/c1-6(2)10(21)16-8-3-4-18(12(22)17-8)11-13(14,15)9(20)7(5-19)23-11/h3-4,6-7,9,11,19-20H,5H2,1-2H3,(H,16,17,21,22)/t7-,9-,11-/m1/s1
InChIKeyZITMEDNPDYYRSD-BCMRRPTOSA-N
XLogP-0.28
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.29
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
The IUPAC name of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide (CID 155928654) is N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1.
What is the InChIKey of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
The InChIKey is ZITMEDNPDYYRSD-BCMRRPTOSA-N. The full InChI is InChI=1S/C13H17F2N3O5/c1-6(2)10(21)16-8-3-4-18(12(22)17-8)11-13(14,15)9(20)7(5-19)23-11/h3-4,6-7,9,11,19-20H,5H2,1-2H3,(H,16,17,21,22)/t7-,9-,11-/m1/s1.
What are the key properties of N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide?
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide has a molecular weight of 333.29 g/mol, XLogP of -0.28, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide is sourced from PubChem (CID 155928654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).