4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid

C28H30F2N6O7S2 — CID 159693548

IUPAC4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid
SMILESNc1nc(=O)n(CC2CCCO2)cc1F.O=C(Nc1nc(=O)n(CC2CCCO2)cc1F)c1cccs1.O=C(O)c1cccs1
InChIInChI=1S/C14H14FN3O3S.C9H12FN3O2.C5H4O2S/c15-10-8-18(7-9-3-1-5-21-9)14(20)17-12(10)16-13(19)11-4-2-6-22-11;10-7-5-13(9(14)12-8(7)11)4-6-2-1-3-15-6;6-5(7)4-2-1-3-8-4/h2,4,6,8-9H,1,3,5,7H2,(H,16,17,19,20);5-6H,1-4H2,(H2,11,12,14);1-3H,(H,6,7)
InChIKeyMWSGPCFSVAUYFP-UHFFFAOYSA-N
MW664.71 g/mol
LogP3.47
Rot. Bonds7

About 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid

4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid (PubChem CID 159693548) has the molecular formula C28H30F2N6O7S2 and a molecular weight of 664.71 g/mol. Its IUPAC name is 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid
PubChem CID159693548
Molecular FormulaC28H30F2N6O7S2
Molecular Weight664.71 g/mol
Exact Mass664.16
IUPAC Name4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid
SMILESNc1nc(=O)n(CC2CCCO2)cc1F.O=C(Nc1nc(=O)n(CC2CCCO2)cc1F)c1cccs1.O=C(O)c1cccs1
InChIInChI=1S/C14H14FN3O3S.C9H12FN3O2.C5H4O2S/c15-10-8-18(7-9-3-1-5-21-9)14(20)17-12(10)16-13(19)11-4-2-6-22-11;10-7-5-13(9(14)12-8(7)11)4-6-2-1-3-15-6;6-5(7)4-2-1-3-8-4/h2,4,6,8-9H,1,3,5,7H2,(H,16,17,19,20);5-6H,1-4H2,(H2,11,12,14);1-3H,(H,6,7)
InChIKeyMWSGPCFSVAUYFP-UHFFFAOYSA-N
XLogP3.47
TPSA180.66 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.71
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

ethane;5-fluoro-1-(oxolan-2-ylmethyl)-4-(thiophen-2-ylmethylamino)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;oxolane
CID 158918721
N-[5-fluoro-1-(2-methylpropyl)-2-oxopyrimidin-4-yl]thiophene-2-carboxamide
CID 58166502
N-[1-(oxolan-2-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
CID 60782178
N-[4-[2-[(2R)-oxolan-2-yl]ethylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 31400597
N-[3-[[(2S)-oxolan-2-yl]methoxy]phenyl]thiophene-2-carboxamide
CID 41444816
[(2R)-oxolan-2-yl]methyl-[(1R)-2,2,2-trichloro-1-(thiophene-2-carbonylamino)ethyl]azanium
CID 7322720
N-[4-[[2-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 26725077
N-[2-(oxan-2-yl)ethyl]thiophene-2-carboxamide
CID 103993193
3-(oxolan-2-ylmethyl)imidazole-4-carbohydrazide
CID 133240205
1-(2,6-difluorophenyl)-3-[2-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-yl]urea
CID 41410360
N-[[(2S)-oxolan-2-yl]methyl]-2-(thiophene-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083251
N-[2-[4-(2-fluorophenyl)-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]thiophene-2-carboxamide
CID 45207271

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid?
The IUPAC name of 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid (CID 159693548) is 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid.
What is the SMILES notation for 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid?
The canonical SMILES for 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid is Nc1nc(=O)n(CC2CCCO2)cc1F.O=C(Nc1nc(=O)n(CC2CCCO2)cc1F)c1cccs1.O=C(O)c1cccs1.
What is the InChIKey of 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid?
The InChIKey is MWSGPCFSVAUYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O3S.C9H12FN3O2.C5H4O2S/c15-10-8-18(7-9-3-1-5-21-9)14(20)17-12(10)16-13(19)11-4-2-6-22-11;10-7-5-13(9(14)12-8(7)11)4-6-2-1-3-15-6;6-5(7)4-2-1-3-8-4/h2,4,6,8-9H,1,3,5,7H2,(H,16,17,19,20);5-6H,1-4H2,(H2,11,12,14);1-3H,(H,6,7).
What are the key properties of 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid?
4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid has a molecular weight of 664.71 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-fluoro-1-(oxolan-2-ylmethyl)pyrimidin-2-one;N-[5-fluoro-2-oxo-1-(oxolan-2-ylmethyl)pyrimidin-4-yl]thiophene-2-carboxamide;thiophene-2-carboxylic acid is sourced from PubChem (CID 159693548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).