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

C20H20N4O — CID 143244384

IUPAC3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCC1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C20H20N4O/c1-13-18(25)24(3)19(22)23-20(13,2)17-9-5-8-16(11-17)15-7-4-6-14(10-15)12-21/h4-11,13H,1-3H3,(H2,22,23)/t13?,20-/m0/s1
InChIKeyCCPCTPSXNIGMCK-JDOQCHFPSA-N
MW332.41 g/mol
LogP2.86
Rot. Bonds2

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

3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 143244384) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
PubChem CID143244384
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCC1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C20H20N4O/c1-13-18(25)24(3)19(22)23-20(13,2)17-9-5-8-16(11-17)15-7-4-6-14(10-15)12-21/h4-11,13H,1-3H3,(H2,22,23)/t13?,20-/m0/s1
InChIKeyCCPCTPSXNIGMCK-JDOQCHFPSA-N
XLogP2.86
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-[(4S,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 145461530
3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 59388817
3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile
CID 89247939
5-[3-[(4S,5S)-2-amino-5-(4-cyclopropylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzene-1,3-dicarbonitrile
CID 70304746
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388614
3-[3-(2-amino-4-cyclopropyl-1-methyl-5-oxoimidazol-4-yl)phenyl]benzonitrile
CID 11624078
4-[(4S)-2-amino-4-(3-cyanophenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-5-yl]-2-methylbenzonitrile
CID 70135047
3-[3-(3-amino-2,5-dimethyl-1-oxo-2,4-diazaspiro[5.5]undec-3-en-5-yl)phenyl]benzonitrile
CID 15982303
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(3-pyridin-4-ylpropyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388907
3-[5-[(4S,5S)-2-amino-1,4-dimethyl-6-oxo-5-(1-phenylazetidin-3-yl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70302037
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-[4-(trifluoromethyl)phenyl]-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 70127339

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (CID 143244384) is 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is CC1C(=O)N(C)C(N)=N[C@]1(C)c1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is CCPCTPSXNIGMCK-JDOQCHFPSA-N. The full InChI is InChI=1S/C20H20N4O/c1-13-18(25)24(3)19(22)23-20(13,2)17-9-5-8-16(11-17)15-7-4-6-14(10-15)12-21/h4-11,13H,1-3H3,(H2,22,23)/t13?,20-/m0/s1.
What are the key properties of 3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.86, 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-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 143244384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).