5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile

C17H15FN4O2 — CID 59388080

IUPAC5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)co2)N=C1N
InChIInChI=1S/C17H15FN4O2/c1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h3-6,9H,7H2,1-2H3,(H2,20,21)/t17-/m0/s1
InChIKeyNGOGXJBMBNZGSR-KRWDZBQOSA-N
MW326.33 g/mol
LogP2.35
Rot. Bonds2

About 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile

5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile (PubChem CID 59388080) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile
PubChem CID59388080
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)co2)N=C1N
InChIInChI=1S/C17H15FN4O2/c1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h3-6,9H,7H2,1-2H3,(H2,20,21)/t17-/m0/s1
InChIKeyNGOGXJBMBNZGSR-KRWDZBQOSA-N
XLogP2.35
TPSA95.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile (CID 59388080) is 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile is CN1C(=O)C[C@@](C)(c2cc(-c3ccc(F)c(C#N)c3)co2)N=C1N.
What is the InChIKey of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile?
The InChIKey is NGOGXJBMBNZGSR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H15FN4O2/c1-17(7-15(23)22(2)16(20)21-17)14-6-12(9-24-14)10-3-4-13(18)11(5-10)8-19/h3-6,9H,7H2,1-2H3,(H2,20,21)/t17-/m0/s1.
What are the key properties of 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile?
5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile has a molecular weight of 326.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 59388080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).