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

C17H16N4O2 — CID 59387539

IUPAC3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)o2)N=C1N
InChIInChI=1S/C17H16N4O2/c1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-8H,9H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyGCGIIWNOAYYPRU-KRWDZBQOSA-N
MW308.34 g/mol
LogP2.21
Rot. Bonds2

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

3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile (PubChem CID 59387539) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile
PubChem CID59387539
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC Name3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)o2)N=C1N
InChIInChI=1S/C17H16N4O2/c1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-8H,9H2,1-2H3,(H2,19,20)/t17-/m0/s1
InChIKeyGCGIIWNOAYYPRU-KRWDZBQOSA-N
XLogP2.21
TPSA95.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile?
The IUPAC name of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile (CID 59387539) is 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile.
What is the SMILES notation for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile?
The canonical SMILES for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile is CN1C(=O)C[C@@](C)(c2ccc(-c3cccc(C#N)c3)o2)N=C1N.
What is the InChIKey of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile?
The InChIKey is GCGIIWNOAYYPRU-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-17(9-15(22)21(2)16(19)20-17)14-7-6-13(23-14)12-5-3-4-11(8-12)10-18/h3-8H,9H2,1-2H3,(H2,19,20)/t17-/m0/s1.
What are the key properties of 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile?
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile has a molecular weight of 308.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]furan-2-yl]benzonitrile is sourced from PubChem (CID 59387539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).