4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C11H12F2N4O3 — CID 72638305

IUPAC4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1cn(C2OC(CO)C(=CF)C2=CF)c(=O)nc1N
InChIInChI=1S/C11H12F2N4O3/c12-1-5-6(2-13)10(20-8(5)4-18)17-3-7(14)9(15)16-11(17)19/h1-3,8,10,18H,4,14H2,(H2,15,16,19)
InChIKeyFFZYPZLOEDRDMP-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.00
Rot. Bonds2

About 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 72638305) has the molecular formula C11H12F2N4O3 and a molecular weight of 286.24 g/mol. Its IUPAC name is 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID72638305
Molecular FormulaC11H12F2N4O3
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESNc1cn(C2OC(CO)C(=CF)C2=CF)c(=O)nc1N
InChIInChI=1S/C11H12F2N4O3/c12-1-5-6(2-13)10(20-8(5)4-18)17-3-7(14)9(15)16-11(17)19/h1-3,8,10,18H,4,14H2,(H2,15,16,19)
InChIKeyFFZYPZLOEDRDMP-UHFFFAOYSA-N
XLogP0.00
TPSA116.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 72638280
4,5-diamino-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638315
4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one
CID 72638365
4-amino-1-[4-(fluoromethylidene)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
CID 72638331
4-amino-5-ethenyl-1-[3-fluoro-4-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638358
4-amino-5-ethynyl-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638295
3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 72638362
4-amino-5-fluoro-1-[(2S,5R)-3-hydroxy-5-(hydroxymethyl)-2,5-dihydrofuran-2-yl]pyrimidin-2-one
CID 66841029
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 22795102
[(2R,3S,4S,5R)-5-(4,5-diamino-2-oxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hexadecanoate
CID 22795121
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-bromopyrimidin-2-one
CID 57305271
4-amino-1-[(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(1,3-thiazol-2-yl)pyrimidin-2-one
CID 5274168

Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 72638305) is 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is Nc1cn(C2OC(CO)C(=CF)C2=CF)c(=O)nc1N.
What is the InChIKey of 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is FFZYPZLOEDRDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O3/c12-1-5-6(2-13)10(20-8(5)4-18)17-3-7(14)9(15)16-11(17)19/h1-3,8,10,18H,4,14H2,(H2,15,16,19).
What are the key properties of 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 286.24 g/mol, XLogP of 0.00, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 72638305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).