5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile

C18H14BrN5OS — CID 59387301

IUPAC5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
SMILESCN1C(=O)C(Br)[C@@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C18H14BrN5OS/c1-18(15(19)16(25)24(2)17(22)23-18)14-6-13(9-26-14)12-4-10(7-20)3-11(5-12)8-21/h3-6,9,15H,1-2H3,(H2,22,23)/t15?,18-/m1/s1
InChIKeyKKKRLZYHEFNTBY-KPMSDPLLSA-N
MW428.32 g/mol
LogP2.92
Rot. Bonds2

About 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile

5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 59387301) has the molecular formula C18H14BrN5OS and a molecular weight of 428.32 g/mol. Its IUPAC name is 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
PubChem CID59387301
Molecular FormulaC18H14BrN5OS
Molecular Weight428.32 g/mol
Exact Mass427.01
IUPAC Name5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile
SMILESCN1C(=O)C(Br)[C@@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)cs2)N=C1N
InChIInChI=1S/C18H14BrN5OS/c1-18(15(19)16(25)24(2)17(22)23-18)14-6-13(9-26-14)12-4-10(7-20)3-11(5-12)8-21/h3-6,9,15H,1-2H3,(H2,22,23)/t15?,18-/m1/s1
InChIKeyKKKRLZYHEFNTBY-KPMSDPLLSA-N
XLogP2.92
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[5-[(4S,5R)-2-amino-5-[4-(1-aminocyclopropyl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]-5-chlorobenzonitrile
CID 67577550
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-1,4-dimethyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]-5-fluorobenzonitrile
CID 89005454
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
3-[5-[(4S,5S)-2-amino-5-(3-methoxyphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89005404
5-[5-[(4S)-2-amino-5-(4-cyclobutylphenyl)-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 59387655
3-[5-[(4S,5S)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89004968
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-pyrazol-1-ylphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 59387085
5-[5-[(4S,5R)-2-amino-5-[4-(2-cyanopropan-2-yl)phenyl]-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]pyridine-3-carbonitrile
CID 70129656
3-[5-[(4S)-2-amino-1,4-dimethyl-6-oxo-5-(4-propan-2-yloxyphenyl)-5H-pyrimidin-4-yl]thiophen-3-yl]benzonitrile
CID 89115856

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile (CID 59387301) is 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile is CN1C(=O)C(Br)[C@@](C)(c2cc(-c3cc(C#N)cc(C#N)c3)cs2)N=C1N.
What is the InChIKey of 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
The InChIKey is KKKRLZYHEFNTBY-KPMSDPLLSA-N. The full InChI is InChI=1S/C18H14BrN5OS/c1-18(15(19)16(25)24(2)17(22)23-18)14-6-13(9-26-14)12-4-10(7-20)3-11(5-12)8-21/h3-6,9,15H,1-2H3,(H2,22,23)/t15?,18-/m1/s1.
What are the key properties of 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile?
5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 428.32 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(4R)-2-amino-5-bromo-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]thiophen-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 59387301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).