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

C23H26N4O — CID 145461530

IUPAC3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCCCC[C@H]1C(=O)N(C)C(N)=NC1(C)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C23H26N4O/c1-4-5-12-20-21(28)27(3)22(25)26-23(20,2)19-11-7-10-18(14-19)17-9-6-8-16(13-17)15-24/h6-11,13-14,20H,4-5,12H2,1-3H3,(H2,25,26)/t20-,23?/m0/s1
InChIKeyKPTLRACRNPBJAG-AJZOCDQUSA-N
MW374.49 g/mol
LogP4.03
Rot. Bonds5

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

3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 145461530) has the molecular formula C23H26N4O and a molecular weight of 374.49 g/mol. Its IUPAC name is 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
PubChem CID145461530
Molecular FormulaC23H26N4O
Molecular Weight374.49 g/mol
Exact Mass374.21
IUPAC Name3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
SMILESCCCC[C@H]1C(=O)N(C)C(N)=NC1(C)c1cccc(-c2cccc(C#N)c2)c1
InChIInChI=1S/C23H26N4O/c1-4-5-12-20-21(28)27(3)22(25)26-23(20,2)19-11-7-10-18(14-19)17-9-6-8-16(13-17)15-24/h6-11,13-14,20H,4-5,12H2,1-3H3,(H2,25,26)/t20-,23?/m0/s1
InChIKeyKPTLRACRNPBJAG-AJZOCDQUSA-N
XLogP4.03
TPSA82.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile with MolForge

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Related Compounds

3-[3-[(4S,5R)-2-amino-5-(2-methoxyethyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 59388817
3-[3-[(4S)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile
CID 143244384
3-[5-[(4S,5R)-2-amino-1,4-dimethyl-6-oxo-5-propyl-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388614
3-[5-[(4S)-2-amino-5-[2-(N-butylanilino)ethyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59388859
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,5R)-2-amino-1,4,5-trimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 11652986
3-[4-[(4R,5R)-2-amino-5-hydroxy-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]-2-pyridinyl]benzonitrile
CID 89247939
(5S,6S)-2-amino-3,6-dimethyl-5-prop-2-ynyl-6-(3-pyridin-3-ylphenyl)-5H-pyrimidin-4-one
CID 89005177
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-[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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile (CID 145461530) is 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is CCCC[C@H]1C(=O)N(C)C(N)=NC1(C)c1cccc(-c2cccc(C#N)c2)c1.
What is the InChIKey of 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is KPTLRACRNPBJAG-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H26N4O/c1-4-5-12-20-21(28)27(3)22(25)26-23(20,2)19-11-7-10-18(14-19)17-9-6-8-16(13-17)15-24/h6-11,13-14,20H,4-5,12H2,1-3H3,(H2,25,26)/t20-,23?/m0/s1.
What are the key properties of 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile?
3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 374.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5R)-2-amino-5-butyl-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 145461530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).