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

C22H24N4O2 — CID 59388817

IUPAC3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCOCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C22H24N4O2/c1-22(19(10-11-28-3)20(27)26(2)21(24)25-22)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-23/h4-9,12-13,19H,10-11H2,1-3H3,(H2,24,25)/t19-,22+/m0/s1
InChIKeyDOYWDHXJSQAQTC-SIKLNZKXSA-N
MW376.46 g/mol
LogP2.88
Rot. Bonds5

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

3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 59388817) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
PubChem CID59388817
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCOCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C22H24N4O2/c1-22(19(10-11-28-3)20(27)26(2)21(24)25-22)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-23/h4-9,12-13,19H,10-11H2,1-3H3,(H2,24,25)/t19-,22+/m0/s1
InChIKeyDOYWDHXJSQAQTC-SIKLNZKXSA-N
XLogP2.88
TPSA91.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (CID 59388817) is 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is COCC[C@H]1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is DOYWDHXJSQAQTC-SIKLNZKXSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-22(19(10-11-28-3)20(27)26(2)21(24)25-22)18-9-5-8-17(13-18)16-7-4-6-15(12-16)14-23/h4-9,12-13,19H,10-11H2,1-3H3,(H2,24,25)/t19-,22+/m0/s1.
What are the key properties of 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 376.46 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 59388817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).