3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile

C24H18BrN5O — CID 171485693

IUPAC3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(Br)c3)c(=O)c2)nc(N)n1
InChIInChI=1S/C24H18BrN5O/c1-15-18(13-26)5-3-7-20(15)22-12-21(28-24(27)29-22)17-8-9-30(23(31)11-17)14-16-4-2-6-19(25)10-16/h2-12H,14H2,1H3,(H2,27,28,29)
InChIKeyBIQKJEIDVXBBNT-UHFFFAOYSA-N
MW472.35 g/mol
LogP4.55
Rot. Bonds4

About 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile

3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile (PubChem CID 171485693) has the molecular formula C24H18BrN5O and a molecular weight of 472.35 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
PubChem CID171485693
Molecular FormulaC24H18BrN5O
Molecular Weight472.35 g/mol
Exact Mass471.07
IUPAC Name3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(Br)c3)c(=O)c2)nc(N)n1
InChIInChI=1S/C24H18BrN5O/c1-15-18(13-26)5-3-7-20(15)22-12-21(28-24(27)29-22)17-8-9-30(23(31)11-17)14-16-4-2-6-19(25)10-16/h2-12H,14H2,1H3,(H2,27,28,29)
InChIKeyBIQKJEIDVXBBNT-UHFFFAOYSA-N
XLogP4.55
TPSA97.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.35
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile 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-[2-amino-6-[1-[1-(3-methylphenyl)ethyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 175547948
4-(2-amino-6-phenylpyrimidin-4-yl)-1-benzylpyridin-2-one
CID 171485671
3-[2-amino-6-(methylamino)pyrimidin-4-yl]-2-methylbenzonitrile;6-chloro-4-N-methylpyrimidine-2,4-diamine
CID 160659607
[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]boronic acid
CID 145311982
5-amino-1-[(3-bromophenyl)methyl]pyrazole-4-carbonitrile
CID 63276647
methyl 6-[[4-[2-amino-6-(3-cyano-2-methylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 156776085
1-[(3-cyanophenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 82902720
4-(1-benzyl-5-bromoindol-3-yl)-6-methylpyrimidin-2-amine
CID 42625004
1-[(3-bromophenyl)methyl]-3-ethynylpyrimidine-2,4-dione
CID 67308910
3-[2-amino-5-fluoro-6-[1-[(1-methylpyrazol-3-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 168728365
3-[(4-bromo-2-oxo-1-pyridinyl)methyl]-5-chlorobenzonitrile
CID 135332574
3-[2-amino-6-[1-[(4-fluoro-6,6-dimethyl-4,5-dihydropyrrolo[2,1-e]pyrazol-2-yl)methyl]triazol-4-yl]pyrimidin-4-yl]-2-methylbenzonitrile
CID 162349396

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile (CID 171485693) is 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile is Cc1c(C#N)cccc1-c1cc(-c2ccn(Cc3cccc(Br)c3)c(=O)c2)nc(N)n1.
What is the InChIKey of 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
The InChIKey is BIQKJEIDVXBBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrN5O/c1-15-18(13-26)5-3-7-20(15)22-12-21(28-24(27)29-22)17-8-9-30(23(31)11-17)14-16-4-2-6-19(25)10-16/h2-12H,14H2,1H3,(H2,27,28,29).
What are the key properties of 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile?
3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile has a molecular weight of 472.35 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[(3-bromophenyl)methyl]-2-oxo-4-pyridinyl]pyrimidin-4-yl]-2-methylbenzonitrile is sourced from PubChem (CID 171485693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).