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

C13H12ClF2N3O3 — CID 72638280

IUPAC4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n(C2OC(CO)C(=CF)C2=CF)cc1C=CCl
InChIInChI=1S/C13H12ClF2N3O3/c14-2-1-7-5-19(13(21)18-11(7)17)12-9(4-16)8(3-15)10(6-20)22-12/h1-5,10,12,20H,6H2,(H2,17,18,21)
InChIKeyXRILIMYRKIEQQZ-UHFFFAOYSA-N
MW331.71 g/mol
LogP1.63
Rot. Bonds3

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

4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one (PubChem CID 72638280) has the molecular formula C13H12ClF2N3O3 and a molecular weight of 331.71 g/mol. Its IUPAC name is 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
PubChem CID72638280
Molecular FormulaC13H12ClF2N3O3
Molecular Weight331.71 g/mol
Exact Mass331.05
IUPAC Name4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
SMILESNc1nc(=O)n(C2OC(CO)C(=CF)C2=CF)cc1C=CCl
InChIInChI=1S/C13H12ClF2N3O3/c14-2-1-7-5-19(13(21)18-11(7)17)12-9(4-16)8(3-15)10(6-20)22-12/h1-5,10,12,20H,6H2,(H2,17,18,21)
InChIKeyXRILIMYRKIEQQZ-UHFFFAOYSA-N
XLogP1.63
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-diamino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638305
4-amino-5-(2-chloroethenyl)-1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 87921528
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
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-ethenyl-1-[3-fluoro-4-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638358
4-amino-1-[(2R,3R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethenyl)pyrimidin-2-one
CID 91372645
4,5-diamino-1-[3-(fluoromethylidene)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 72638315
(E)-3-[4-amino-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 70524359
4-amino-5-[(E)-2-fluoroethenyl]-1-[3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 142274832
4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 142274796
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-[(E)-3-oxobut-1-enyl]pyrimidin-2-one
CID 70564122
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The IUPAC name of 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one (CID 72638280) is 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one.
What is the SMILES notation for 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The canonical SMILES for 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one is Nc1nc(=O)n(C2OC(CO)C(=CF)C2=CF)cc1C=CCl.
What is the InChIKey of 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
The InChIKey is XRILIMYRKIEQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF2N3O3/c14-2-1-7-5-19(13(21)18-11(7)17)12-9(4-16)8(3-15)10(6-20)22-12/h1-5,10,12,20H,6H2,(H2,17,18,21).
What are the key properties of 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one?
4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one has a molecular weight of 331.71 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[3,4-bis(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one is sourced from PubChem (CID 72638280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).