1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one

C17H24FN3O4 — CID 11089514

IUPAC1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(C)(C)OCC1=C[C@H](n2cc(F)c(N)nc2=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24FN3O4/c1-16(2,3)23-8-9-6-11(13-12(9)24-17(4,5)25-13)21-7-10(18)14(19)20-15(21)22/h6-7,11-13H,8H2,1-5H3,(H2,19,20,22)/t11-,12-,13+/m0/s1
InChIKeyCBWYOCXZRZWWFW-RWMBFGLXSA-N
MW353.39 g/mol
LogP1.78
Rot. Bonds3

About 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one

1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one (PubChem CID 11089514) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one.

Molecular Properties

Compound Name1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one
PubChem CID11089514
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC Name1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one
SMILESCC(C)(C)OCC1=C[C@H](n2cc(F)c(N)nc2=O)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C17H24FN3O4/c1-16(2,3)23-8-9-6-11(13-12(9)24-17(4,5)25-13)21-7-10(18)14(19)20-15(21)22/h6-7,11-13H,8H2,1-5H3,(H2,19,20,22)/t11-,12-,13+/m0/s1
InChIKeyCBWYOCXZRZWWFW-RWMBFGLXSA-N
XLogP1.78
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one with MolForge

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Related Compounds

4-amino-1-[(4R,6R,6aS)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-fluoropyrimidin-2-one
CID 57370088
1-[(3aR,4R,6R,6aR)-2,2,6-trimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-amino-5-fluoro(213C,1,3-15N2)pyrimidin-2-one
CID 163285121
1-[(3aR,6R,6aS)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-3-benzoyl-5-bromopyrimidine-2,4-dione
CID 11477897
4-amino-5-fluoro-1-[(4R,5R)-5-(2-hydroxy-1-methoxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 143839204
4-amino-5-fluoro-1-[(5S)-5-(hydroxymethyl)-5-methyloxolan-2-yl]pyrimidin-2-one;cyclopropane
CID 169190517
3-[(3aR,6R,6aS)-4-[(3-chloro-5-fluoro-2-methylquinolin-7-yl)oxymethyl]-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-methylpyrimidin-4-one
CID 167634414
4-amino-1-[(2R,3R,4S,5R)-5-[difluoro(hydroxy)methyl]-5-(difluoromethyl)-3,4-dihydroxyoxolan-2-yl]-5-fluoropyrimidin-2-one
CID 118296178
3-[(3aR,6R,6aS)-4-ethyl-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-6-chloro-5-fluoropyrimidin-4-one
CID 167698877
4-amino-5-fluoro-1-[(4R,5R)-5-(1-methoxyethyl)-2-oxo-1,3-dioxolan-4-yl]pyrimidin-2-one
CID 143827350
1-[2,2-dimethyl-4-(trityloxymethyl)-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]triazole-4-carboxamide
CID 68999855
[(2S,5R)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-2-methyloxolan-2-yl]methyl 2-acetyloxy-2-methylpropanoate
CID 170172271
4-amino-5-fluoro-1-[(4R,5R)-5-(1-methoxyethyl)-2-oxo-1,3-dioxolan-4-yl]pyrimidin-2-one;ethane
CID 143827349

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The IUPAC name of 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one (CID 11089514) is 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one.
What is the SMILES notation for 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The canonical SMILES for 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one is CC(C)(C)OCC1=C[C@H](n2cc(F)c(N)nc2=O)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one?
The InChIKey is CBWYOCXZRZWWFW-RWMBFGLXSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-16(2,3)23-8-9-6-11(13-12(9)24-17(4,5)25-13)21-7-10(18)14(19)20-15(21)22/h6-7,11-13H,8H2,1-5H3,(H2,19,20,22)/t11-,12-,13+/m0/s1.
What are the key properties of 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one?
1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one has a molecular weight of 353.39 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6S,6aR)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxymethyl]-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]-4-amino-5-fluoropyrimidin-2-one is sourced from PubChem (CID 11089514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).