1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one

C18H29F2N3O4 — CID 162770922

IUPAC1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1ccn([C@@H]2O[C@H](COC(C)C)[C@H](OC(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C18H29F2N3O4/c1-10(2)21-14-7-8-23(17(24)22-14)16-18(19,20)15(26-12(5)6)13(27-16)9-25-11(3)4/h7-8,10-13,15-16H,9H2,1-6H3,(H,21,22,24)/t13-,15+,16-/m1/s1
InChIKeyZJPMZUABPCOADN-VNQPRFMTSA-N
MW389.44 g/mol
LogP2.81
Rot. Bonds8

About 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one

1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one (PubChem CID 162770922) has the molecular formula C18H29F2N3O4 and a molecular weight of 389.44 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one.

Molecular Properties

Compound Name1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
PubChem CID162770922
Molecular FormulaC18H29F2N3O4
Molecular Weight389.44 g/mol
Exact Mass389.21
IUPAC Name1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
SMILESCC(C)Nc1ccn([C@@H]2O[C@H](COC(C)C)[C@H](OC(C)C)C2(F)F)c(=O)n1
InChIInChI=1S/C18H29F2N3O4/c1-10(2)21-14-7-8-23(17(24)22-14)16-18(19,20)15(26-12(5)6)13(27-16)9-25-11(3)4/h7-8,10-13,15-16H,9H2,1-6H3,(H,21,22,24)/t13-,15+,16-/m1/s1
InChIKeyZJPMZUABPCOADN-VNQPRFMTSA-N
XLogP2.81
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one with MolForge

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Related Compounds

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 126624703
[(2R,5R)-3-benzoyloxy-4,4-difluoro-5-[2-oxo-4-(trimethylsilylamino)pyrimidin-1-yl]oxolan-2-yl]methyl benzoate
CID 91287166
[(2R,3R,5R)-5-[4-[(2-amino-3-methylbutanoyl)amino]-2-oxopyrimidin-1-yl]-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 169179146
1-[3,3-difluoro-4-hydroxy-5-(methylphosphanyloxymethyl)oxolan-2-yl]-4-(methylphosphanylamino)pyrimidin-2-one
CID 59887310
N-[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2-methylpropanamide
CID 155928654
[3-acetyloxy-4,4-difluoro-5-[2-oxo-4-(prop-2-ynoxycarbonylamino)pyrimidin-1-yl]oxolan-2-yl]methyl acetate
CID 165157902
benzyl 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-(3-morpholin-4-ylpropoxy)phosphoryl]amino]propanoate
CID 166880677
1-[(2R,4S,5S,6R)-3,4-difluoro-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one
CID 174025289
N-[1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]-2,3,4-trimethoxybenzamide
CID 90153574
(1-methylpiperidin-4-yl) 2-[[[(2R,3R,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-(propan-2-ylamino)pyrimidin-1-yl]oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 153333581
[2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl] 3-(propan-2-ylamino)propanoate
CID 146366511
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-[[hydroxy-methyl-di(propan-2-yloxy)-λ5-phosphanyl]oxymethyl]oxolan-2-yl]pyrimidin-2-one
CID 162597627

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The IUPAC name of 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one (CID 162770922) is 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one.
What is the SMILES notation for 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The canonical SMILES for 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one is CC(C)Nc1ccn([C@@H]2O[C@H](COC(C)C)[C@H](OC(C)C)C2(F)F)c(=O)n1.
What is the InChIKey of 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
The InChIKey is ZJPMZUABPCOADN-VNQPRFMTSA-N. The full InChI is InChI=1S/C18H29F2N3O4/c1-10(2)21-14-7-8-23(17(24)22-14)16-18(19,20)15(26-12(5)6)13(27-16)9-25-11(3)4/h7-8,10-13,15-16H,9H2,1-6H3,(H,21,22,24)/t13-,15+,16-/m1/s1.
What are the key properties of 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one?
1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one has a molecular weight of 389.44 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5R)-3,3-difluoro-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-4-(propan-2-ylamino)pyrimidin-2-one is sourced from PubChem (CID 162770922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).