4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C12H14F3N3O3 — CID 142274796

IUPAC4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC/C=C/c1cn(C2OC(CO)C(F)C2(F)F)c(=O)nc1N
InChIInChI=1S/C12H14F3N3O3/c1-2-3-6-4-18(11(20)17-9(6)16)10-12(14,15)8(13)7(5-19)21-10/h2-4,7-8,10,19H,5H2,1H3,(H2,16,17,20)/b3-2+
InChIKeyMFXHKIPWTDJOGJ-NSCUHMNNSA-N
MW305.26 g/mol
LogP0.72
Rot. Bonds3

About 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 142274796) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID142274796
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILESC/C=C/c1cn(C2OC(CO)C(F)C2(F)F)c(=O)nc1N
InChIInChI=1S/C12H14F3N3O3/c1-2-3-6-4-18(11(20)17-9(6)16)10-12(14,15)8(13)7(5-19)21-10/h2-4,7-8,10,19H,5H2,1H3,(H2,16,17,20)/b3-2+
InChIKeyMFXHKIPWTDJOGJ-NSCUHMNNSA-N
XLogP0.72
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-amino-5-[(E)-2-fluoroethenyl]-1-[3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrimidin-2-one
CID 142274832
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)oxetan-2-yl]-5-(2-chloroethenyl)pyrimidin-2-one
CID 57076811
4-amino-5-but-1-enyl-1-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 91349371
4-amino-5-ethyl-1-[(2R,3R,4R,5R)-3-fluoro-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 66777545
4-amino-1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-methylpyrimidin-2-one
CID 121487046
4-amino-1-[(2R,4R,5S)-5-(bromomethyl)-3,3-difluoro-4-hydroxyoxolan-2-yl]-5-iodopyrimidin-2-one
CID 121487008
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl](213C,1,3-15N2)pyrimidin-2-one
CID 129010189
4-amino-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 6093357
4-amino-1-[(4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 11054511
4-amino-5-chloro-1-[(2R,4R,5S)-3,3-difluoro-4-hydroxy-5-(iodomethyl)oxolan-2-yl]pyrimidin-2-one
CID 121487007
4-amino-1-[(2S,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 117072635
3-[4-amino-1-[4-fluoro-3-(fluoromethylidene)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-5-yl]prop-2-enoic acid
CID 72638362

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 142274796) is 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is C/C=C/c1cn(C2OC(CO)C(F)C2(F)F)c(=O)nc1N.
What is the InChIKey of 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is MFXHKIPWTDJOGJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-2-3-6-4-18(11(20)17-9(6)16)10-12(14,15)8(13)7(5-19)21-10/h2-4,7-8,10,19H,5H2,1H3,(H2,16,17,20)/b3-2+.
What are the key properties of 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 305.26 g/mol, XLogP of 0.72, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(E)-prop-1-enyl]-1-[3,3,4-trifluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 142274796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).