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

C19H18N4O — CID 59262486

IUPAC3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C19H18N4O/c1-19(11-17(24)23(2)18(21)22-19)16-8-4-7-15(10-16)14-6-3-5-13(9-14)12-20/h3-10H,11H2,1-2H3,(H2,21,22)/t19-/m0/s1
InChIKeyNJLBQDBNTWRZTM-IBGZPJMESA-N
MW318.38 g/mol
LogP2.62
Rot. Bonds2

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

3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 59262486) has the molecular formula C19H18N4O and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
PubChem CID59262486
Molecular FormulaC19H18N4O
Molecular Weight318.38 g/mol
Exact Mass318.15
IUPAC Name3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N
InChIInChI=1S/C19H18N4O/c1-19(11-17(24)23(2)18(21)22-19)16-8-4-7-15(10-16)14-6-3-5-13(9-14)12-20/h3-10H,11H2,1-2H3,(H2,21,22)/t19-/m0/s1
InChIKeyNJLBQDBNTWRZTM-IBGZPJMESA-N
XLogP2.62
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (CID 59262486) is 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is CN1C(=O)C[C@@](C)(c2cccc(-c3cccc(C#N)c3)c2)N=C1N.
What is the InChIKey of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is NJLBQDBNTWRZTM-IBGZPJMESA-N. The full InChI is InChI=1S/C19H18N4O/c1-19(11-17(24)23(2)18(21)22-19)16-8-4-7-15(10-16)14-6-3-5-13(9-14)12-20/h3-10H,11H2,1-2H3,(H2,21,22)/t19-/m0/s1.
What are the key properties of 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 59262486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).